5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile

C11H7F3N2O2 — CID 171187095

IUPAC5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@@H]2NC(=O)OCC2(F)F)ccc1F
InChIInChI=1S/C11H7F3N2O2/c12-8-2-1-6(3-7(8)4-15)9-11(13,14)5-18-10(17)16-9/h1-3,9H,5H2,(H,16,17)/t9-/m0/s1
InChIKeyMHPNJZJTDMTQFR-VIFPVBQESA-N
MW256.18 g/mol
LogP2.11
Rot. Bonds1

About 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile

5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile (PubChem CID 171187095) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile
PubChem CID171187095
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@@H]2NC(=O)OCC2(F)F)ccc1F
InChIInChI=1S/C11H7F3N2O2/c12-8-2-1-6(3-7(8)4-15)9-11(13,14)5-18-10(17)16-9/h1-3,9H,5H2,(H,16,17)/t9-/m0/s1
InChIKeyMHPNJZJTDMTQFR-VIFPVBQESA-N
XLogP2.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
CID 171187829
(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
CID 171188163
2-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
CID 171187869
(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186964
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187558

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile (CID 171187095) is 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile is N#Cc1cc([C@@H]2NC(=O)OCC2(F)F)ccc1F.
What is the InChIKey of 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile?
The InChIKey is MHPNJZJTDMTQFR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-8-2-1-6(3-7(8)4-15)9-11(13,14)5-18-10(17)16-9/h1-3,9H,5H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile?
5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile has a molecular weight of 256.18 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171187095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).