2,2,6,6-Tetrafluoromorpholine - CAS 65502-95-6

Name: 2,2,6,6-Tetrafluoromorpholine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2,2,6,6-tetrafluoromorpholine
Description:	2,2,6,6-tetrafluoromorpholine is a reagent used in the synthesis of an orally available ATR inhibitor BAY 1895344 which may be useful in preclinical tumor models.
Molecular Weight:	159.08
Molecular Formula:	C4H5NOF4
Canonical SMILES:	C1C(OC(CN1)(F)F)(F)F
InChI:	InChI=1S/C4H5F4NO/c5-3(6)1-9-2-4(7,8)10-3/h9H,1-2H2
InChI Key:	YACLYCZXSSPAII-UHFFFAOYSA-N
Melting Point:	84 - 86 °C
Solubility:	Chloroform (Sparingly), DMSO (Slightly)
Appearance:	White to Off-White Solid
Storage:	4°C
References:	Kolinski, R. A., et al. Roczniki Chemii, 51, 1365 (1977); Luecking, U., et al. J. Med. Chem., 63, 7293 (2020).

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	159.03072643
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	159.03072643
Rotatable Bond Count:	0
Topological Polar Surface Area:	21.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1