(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

C12H12F3NO3 — CID 171186072

IUPAC(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H]1CCOC(=O)N1
InChIInChI=1S/C12H12F3NO3/c1-18-10-6-7(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-/m0/s1
InChIKeyHZIZCEJDMGDLHX-VIFPVBQESA-N
MW275.23 g/mol
LogP2.88
Rot. Bonds2

About (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (PubChem CID 171186072) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
PubChem CID171186072
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H]1CCOC(=O)N1
InChIInChI=1S/C12H12F3NO3/c1-18-10-6-7(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-/m0/s1
InChIKeyHZIZCEJDMGDLHX-VIFPVBQESA-N
XLogP2.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171185420
(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185659
(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171185794
(4S)-4-(2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185520
(4R)-4-(2,3-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171184846
(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171185732
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345
(4S)-4-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 171184157
(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 171195272
(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
(4R)-4-(2,6-difluoro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185407
(4R)-4-(3-methoxy-4-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185050

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (CID 171186072) is (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is COc1cc(C(F)(F)F)ccc1[C@@H]1CCOC(=O)N1.
What is the InChIKey of (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The InChIKey is HZIZCEJDMGDLHX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-18-10-6-7(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-/m0/s1.
What are the key properties of (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one has a molecular weight of 275.23 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171186072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).