3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile

C11H8F2N2O2 — CID 171187829

IUPAC3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2NC(=O)OCC2(F)F)c1
InChIInChI=1S/C11H8F2N2O2/c12-11(13)6-17-10(16)15-9(11)8-3-1-2-7(4-8)5-14/h1-4,9H,6H2,(H,15,16)/t9-/m1/s1
InChIKeyZKNXTOWFKNUYFL-SECBINFHSA-N
MW238.19 g/mol
LogP1.97
Rot. Bonds1

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

3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile (PubChem CID 171187829) has the molecular formula C11H8F2N2O2 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
PubChem CID171187829
Molecular FormulaC11H8F2N2O2
Molecular Weight238.19 g/mol
Exact Mass238.06
IUPAC Name3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2NC(=O)OCC2(F)F)c1
InChIInChI=1S/C11H8F2N2O2/c12-11(13)6-17-10(16)15-9(11)8-3-1-2-7(4-8)5-14/h1-4,9H,6H2,(H,15,16)/t9-/m1/s1
InChIKeyZKNXTOWFKNUYFL-SECBINFHSA-N
XLogP1.97
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile
CID 171187095
(4R)-5,5-difluoro-4-(3-propan-2-ylphenyl)-1,3-oxazinan-2-one
CID 171188565
(4S)-4-(3,5-dimethylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186464
3-(2-oxo-1,3-oxazolidin-4-yl)benzonitrile
CID 130943305
(4R)-5,5-difluoro-4-(3,4,5-trifluorophenyl)-1,3-oxazinan-2-one
CID 171188163
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile?
The IUPAC name of 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile (CID 171187829) is 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile?
The canonical SMILES for 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile is N#Cc1cccc([C@H]2NC(=O)OCC2(F)F)c1.
What is the InChIKey of 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile?
The InChIKey is ZKNXTOWFKNUYFL-SECBINFHSA-N. The full InChI is InChI=1S/C11H8F2N2O2/c12-11(13)6-17-10(16)15-9(11)8-3-1-2-7(4-8)5-14/h1-4,9H,6H2,(H,15,16)/t9-/m1/s1.
What are the key properties of 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile?
3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile has a molecular weight of 238.19 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile is sourced from PubChem (CID 171187829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).