(3R,4R)-4-(2,4-Difluorophenyl)-3-methyl-4-(1H-1,2,4-triazol-1-ylmethyl)-2-oxetanone - CAS 1165800-97-4

Catalog:	BB067801
Product Name:	(3R,4R)-4-(2,4-Difluorophenyl)-3-methyl-4-(1H-1,2,4-triazol-1-ylmethyl)-2-oxetanone
CAS:	1165800-97-4
Synonyms:	(3R,4R)-4-(2,4-Difluorophenyl)-3-methyl-4-(1H-1,2,4-triazol-1-ylmethyl)-2-oxetanone; (3R,4R)-4-(2,4-DIFLUOROPHENYL)-3-METHYL-4-(1,2,4-TRIAZOL-1-YLMETHYL)OXETAN-2-ONE; (3R,4R)-4-(2,4-Difluorophenyl)-3-methyl-4-[(1H-1,2,4-triazol-1-yl)methyl]oxetan-2-one

Technical Data

IUPAC Name:	(3R,4R)-4-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-ylmethyl)oxetan-2-one
Description:	Intermediate in the preparation of Ravuconazole (R128000).
Molecular Weight:	279.24
Molecular Formula:	C13H11F2N3O2
Canonical SMILES:	CC1C(=O)OC1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F
InChI:	InChI=1S/C13H11F2N3O2/c1-8-12(19)20-13(8,5-18-7-16-6-17-18)10-3-2-9(14)4-11(10)15/h2-4,6-8H,5H2,1H3/t8-,13+/m0/s1
InChI Key:	HHIPUCKYJXINPH-ISVAXAHUSA-N
Solubility:	Ethyl Acetate
Appearance:	Yello Syrup
Storage:	-20°C Freezer

Complexity:	398
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	279.08193293
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	279.08193293
Rotatable Bond Count:	3
Topological Polar Surface Area:	57Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7