(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one

C11H10BrF2NO2 — CID 171187987

IUPAC(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCc1ccc([C@H]2NC(=O)OCC2(F)F)cc1Br
InChIInChI=1S/C11H10BrF2NO2/c1-6-2-3-7(4-8(6)12)9-11(13,14)5-17-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJCAVGVCDRIOEAW-SECBINFHSA-N
MW306.11 g/mol
LogP3.17
Rot. Bonds1

About (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one

(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171187987) has the molecular formula C11H10BrF2NO2 and a molecular weight of 306.11 g/mol. Its IUPAC name is (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171187987
Molecular FormulaC11H10BrF2NO2
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCc1ccc([C@H]2NC(=O)OCC2(F)F)cc1Br
InChIInChI=1S/C11H10BrF2NO2/c1-6-2-3-7(4-8(6)12)9-11(13,14)5-17-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJCAVGVCDRIOEAW-SECBINFHSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(5-Bromo-2-fluorophenyl)-2,2-difluoro-3-hydroxypropyl]carbamic acid
CID 67981412
butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate
CID 137379225
butyl N-[1-(3-bromo-5-fluorophenyl)but-3-enyl]carbamate
CID 137379228
tert-Butyl 2-bromo-4-(trifluoromethyl)benzylcarbamate
CID 155887542
tert-Butyl 3-bromo-4-(trifluoromethyl)benzylcarbamate
CID 156905575
(S)-Tert-butyl (1-(2-bromo-4-(trifluoromethyl)phenyl)ethyl)carbamate
CID 162342859
(R)-Tert-butyl (1-(2-bromo-4-(trifluoromethyl)phenyl)ethyl)carbamate
CID 162342860
tert-butyl N-[1-(3-bromophenyl)-2,2,2-trifluoroethyl]carbamate
CID 170576830
tert-butyl N-[(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]carbamate
CID 177760729
Tert-butyl 2-[2-bromo-6-fluoro-4-(trifluoromethyl)phenyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 178554148
2,2,2-trifluoroethyl N-[1-(4-bromophenyl)propyl]carbamate
CID 60705783
2,2,2-trifluoroethyl N-[1-(4-bromophenyl)ethyl]carbamate
CID 61941775

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171187987) is (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one is Cc1ccc([C@H]2NC(=O)OCC2(F)F)cc1Br.
What is the InChIKey of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is JCAVGVCDRIOEAW-SECBINFHSA-N. The full InChI is InChI=1S/C11H10BrF2NO2/c1-6-2-3-7(4-8(6)12)9-11(13,14)5-17-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 306.11 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171187987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).