(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one

C12H10F5NO4 — CID 171188885

IUPAC(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H]1NC(=O)OCC1(F)F
InChIInChI=1S/C12H10F5NO4/c1-20-8-4-6(22-12(15,16)17)2-3-7(8)9-11(13,14)5-21-10(19)18-9/h2-4,9H,5H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyBLNPMKVCAYONHM-SECBINFHSA-N
MW327.21 g/mol
LogP3.01
Rot. Bonds3

About (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one

(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (PubChem CID 171188885) has the molecular formula C12H10F5NO4 and a molecular weight of 327.21 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
PubChem CID171188885
Molecular FormulaC12H10F5NO4
Molecular Weight327.21 g/mol
Exact Mass327.05
IUPAC Name(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H]1NC(=O)OCC1(F)F
InChIInChI=1S/C12H10F5NO4/c1-20-8-4-6(22-12(15,16)17)2-3-7(8)9-11(13,14)5-21-10(19)18-9/h2-4,9H,5H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyBLNPMKVCAYONHM-SECBINFHSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171187443
(4R)-4-(4-bromo-2-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188093
(4R)-5,5-difluoro-4-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188466
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188291
(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171185420
(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-(2,4-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187783
(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)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188836

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (CID 171188885) is (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is COc1cc(OC(F)(F)F)ccc1[C@H]1NC(=O)OCC1(F)F.
What is the InChIKey of (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The InChIKey is BLNPMKVCAYONHM-SECBINFHSA-N. The full InChI is InChI=1S/C12H10F5NO4/c1-20-8-4-6(22-12(15,16)17)2-3-7(8)9-11(13,14)5-21-10(19)18-9/h2-4,9H,5H2,1H3,(H,18,19)/t9-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one has a molecular weight of 327.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171188885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).