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

C12H12F3NO4 — CID 171185420

IUPAC(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H]1CCOC(=O)N1
InChIInChI=1S/C12H12F3NO4/c1-18-10-6-7(20-12(13,14)15)2-3-8(10)9-4-5-19-11(17)16-9/h2-3,6,9H,4-5H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyLPRWZAOOJWCEEC-SECBINFHSA-N
MW291.23 g/mol
LogP2.76
Rot. Bonds3

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

(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (PubChem CID 171185420) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
PubChem CID171185420
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc(OC(F)(F)F)ccc1[C@H]1CCOC(=O)N1
InChIInChI=1S/C12H12F3NO4/c1-18-10-6-7(20-12(13,14)15)2-3-8(10)9-4-5-19-11(17)16-9/h2-3,6,9H,4-5H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyLPRWZAOOJWCEEC-SECBINFHSA-N
XLogP2.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185659
(4R)-5,5-difluoro-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171188885
(2R)-2-[2-methoxy-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 171196183
(4S)-4-(2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185520
(4R)-4-(2,3-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171184846
(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185142
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345
(4R)-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 171184750
(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
(4S)-4-(6-methoxynaphthalen-2-yl)-1,3-oxazinan-2-one
CID 171185502
(4R)-4-(2-hydroxy-4,6-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185100

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (CID 171185420) is (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is COc1cc(OC(F)(F)F)ccc1[C@H]1CCOC(=O)N1.
What is the InChIKey of (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The InChIKey is LPRWZAOOJWCEEC-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-18-10-6-7(20-12(13,14)15)2-3-8(10)9-4-5-19-11(17)16-9/h2-3,6,9H,4-5H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one has a molecular weight of 291.23 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171185420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).