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

C12H10F5NO3 — CID 171188313

IUPAC(4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2NC(=O)OCC2(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F5NO3/c1-20-8-3-6(2-7(4-8)12(15,16)17)9-11(13,14)5-21-10(19)18-9/h2-4,9H,5H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyWQTNINHOTCLUBJ-SECBINFHSA-N
MW311.21 g/mol
LogP3.13
Rot. Bonds2

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

(4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (PubChem CID 171188313) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
PubChem CID171188313
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Name(4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2NC(=O)OCC2(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F5NO3/c1-20-8-3-6(2-7(4-8)12(15,16)17)9-11(13,14)5-21-10(19)18-9/h2-4,9H,5H2,1H3,(H,18,19)/t9-/m1/s1
InChIKeyWQTNINHOTCLUBJ-SECBINFHSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (CID 171188313) is (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is COc1cc([C@H]2NC(=O)OCC2(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The InChIKey is WQTNINHOTCLUBJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H10F5NO3/c1-20-8-3-6(2-7(4-8)12(15,16)17)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-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one has a molecular weight of 311.21 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171188313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).