(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one

C10H7BrF3NO2 — CID 171186491

IUPAC(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2c(F)cccc2Br)C(F)(F)CO1
InChIInChI=1S/C10H7BrF3NO2/c11-5-2-1-3-6(12)7(5)8-10(13,14)4-17-9(16)15-8/h1-3,8H,4H2,(H,15,16)/t8-/m0/s1
InChIKeyRURBSJOAEAODKI-QMMMGPOBSA-N
MW310.07 g/mol
LogP3.00
Rot. Bonds1

About (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one

(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171186491) has the molecular formula C10H7BrF3NO2 and a molecular weight of 310.07 g/mol. Its IUPAC name is (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171186491
Molecular FormulaC10H7BrF3NO2
Molecular Weight310.07 g/mol
Exact Mass308.96
IUPAC Name(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2c(F)cccc2Br)C(F)(F)CO1
InChIInChI=1S/C10H7BrF3NO2/c11-5-2-1-3-6(12)7(5)8-10(13,14)4-17-9(16)15-8/h1-3,8H,4H2,(H,15,16)/t8-/m0/s1
InChIKeyRURBSJOAEAODKI-QMMMGPOBSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.07
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(2-bromo-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187963
(4R)-5,5-difluoro-4-(2-fluoro-6-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188488
(4R)-4-(2-bromophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187559
(4S)-4-(3-chloro-2,6-difluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186937
(4R)-5,5-difluoro-4-(3-fluoro-2-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171187611
(4R)-5,5-difluoro-4-(2,4,6-trifluorophenyl)-1,3-oxazinan-2-one
CID 171188085
(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186201
(4R)-4-(3-bromo-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187800
(4R)-4-(2-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187982
(4R)-4-(2-chloro-6-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188497
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187469

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171186491) is (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one is O=C1N[C@@H](c2c(F)cccc2Br)C(F)(F)CO1.
What is the InChIKey of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is RURBSJOAEAODKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7BrF3NO2/c11-5-2-1-3-6(12)7(5)8-10(13,14)4-17-9(16)15-8/h1-3,8H,4H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 310.07 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromo-6-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171186491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).