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

C11H10BrF2NO3 — CID 171188093

IUPAC(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCOc1cc(Br)ccc1[C@H]1NC(=O)OCC1(F)F
InChIInChI=1S/C11H10BrF2NO3/c1-17-8-4-6(12)2-3-7(8)9-11(13,14)5-18-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyZNMDYIWUOIITRL-SECBINFHSA-N
MW322.11 g/mol
LogP2.87
Rot. Bonds2

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

(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171188093) has the molecular formula C11H10BrF2NO3 and a molecular weight of 322.11 g/mol. Its IUPAC name is (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171188093
Molecular FormulaC11H10BrF2NO3
Molecular Weight322.11 g/mol
Exact Mass320.98
IUPAC Name(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESCOc1cc(Br)ccc1[C@H]1NC(=O)OCC1(F)F
InChIInChI=1S/C11H10BrF2NO3/c1-17-8-4-6(12)2-3-7(8)9-11(13,14)5-18-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyZNMDYIWUOIITRL-SECBINFHSA-N
XLogP2.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188885
(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186201
(4R)-4-(2,5-dibromophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188815
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188836
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171186285
(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171187763
(4S)-4-(2,6-difluoro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187469
(4R)-5,5-difluoro-4-(4-methoxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 171188929
(4R)-5,5-difluoro-4-(3-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187840

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171188093) is (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is COc1cc(Br)ccc1[C@H]1NC(=O)OCC1(F)F.
What is the InChIKey of (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is ZNMDYIWUOIITRL-SECBINFHSA-N. The full InChI is InChI=1S/C11H10BrF2NO3/c1-17-8-4-6(12)2-3-7(8)9-11(13,14)5-18-10(16)15-9/h2-4,9H,5H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 322.11 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171188093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).