Methyl 3-Cyano-5-(trifluoromethyl)benzoate - CAS 942077-15-8
Catalog: |
BB041228 |
Product Name: |
Methyl 3-Cyano-5-(trifluoromethyl)benzoate |
CAS: |
942077-15-8 |
Synonyms: |
3-cyano-5-(trifluoromethyl)benzoic acid methyl ester; methyl 3-cyano-5-(trifluoromethyl)benzoate |
IUPAC Name: | methyl 3-cyano-5-(trifluoromethyl)benzoate |
Description: | Methyl 3-Cyano-5-(trifluoromethyl)benzoate (CAS# 942077-15-8 ) is a useful research chemical. |
Molecular Weight: | 229.16 |
Molecular Formula: | C10H6F3NO2 |
Canonical SMILES: | COC(=O)C1=CC(=CC(=C1)C#N)C(F)(F)F |
InChI: | InChI=1S/C10H6F3NO2/c1-16-9(15)7-2-6(5-14)3-8(4-7)10(11,12)13/h2-4H,1H3 |
InChI Key: | BGUJITPVPBBWEW-UHFFFAOYSA-N |
LogP: | 2.36368 |
Publication Number | Title | Priority Date |
CA-3079833-A1 | Bridged bicyclic compounds as farnesoid x receptor modulators | 20171101 |
US-2019127358-A1 | Bridged bicyclic compounds as farnesoid x receptor modulators | 20171101 |
EP-3704113-A1 | Bridged bicyclic compounds as farnesoid x receptor modulators | 20171101 |
US-10730863-B2 | Bridged bicyclic compounds as farnesoid X receptor modulators | 20171101 |
JP-2021501220-A | Crosslinked bicyclic compounds as farnesoid X receptor modulators | 20171101 |
Complexity: | 318 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 229.03506292 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 229.03506292 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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