(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one

C11H11F2NO2 — CID 171185840

IUPAC(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(F)c([C@@H]2CCOC(=O)N2)c1F
InChIInChI=1S/C11H11F2NO2/c1-6-2-3-7(12)9(10(6)13)8-4-5-16-11(15)14-8/h2-3,8H,4-5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyYAUUWKXKBRBMQY-QMMMGPOBSA-N
MW227.21 g/mol
LogP2.44
Rot. Bonds1

About (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one

(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 171185840) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one
PubChem CID171185840
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccc(F)c([C@@H]2CCOC(=O)N2)c1F
InChIInChI=1S/C11H11F2NO2/c1-6-2-3-7(12)9(10(6)13)8-4-5-16-11(15)14-8/h2-3,8H,4-5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyYAUUWKXKBRBMQY-QMMMGPOBSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(2,6-difluoro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185407
(4S)-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185872
(4S)-4-(4-chloro-2,6-difluorophenyl)-1,3-oxazinan-2-one
CID 171185912
(4R)-4-(3-fluoro-4-methylphenyl)-1,3-oxazinan-2-one
CID 171185070
(4S)-4-(2,3,4-trifluorophenyl)-1,3-oxazinan-2-one
CID 171185725
(4S)-4-(2,5-difluorophenyl)-1,3-oxazinan-2-one
CID 171185621
(4R)-4-(2-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184835
(4R)-4-(3-bromo-2,6-difluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184446
(2R)-2-(2,6-difluoro-3-methylphenyl)pyrrolidine
CID 66518496
(4R)-4-(3-methylthiophen-2-yl)-1,3-oxazinan-2-one
CID 130665628
4-(2,6-difluoro-3-methylphenyl)cyclohexan-1-one
CID 83261660
(2R)-2-(2,6-difluoro-3-methylphenyl)piperidine
CID 131271517

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one (CID 171185840) is (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one is Cc1ccc(F)c([C@@H]2CCOC(=O)N2)c1F.
What is the InChIKey of (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is YAUUWKXKBRBMQY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-6-2-3-7(12)9(10(6)13)8-4-5-16-11(15)14-8/h2-3,8H,4-5H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one?
(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 227.21 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171185840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).