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

C11H7F6NO3 — CID 171187443

IUPAC(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2cc(OC(F)(F)F)ccc2F)C(F)(F)CO1
InChIInChI=1S/C11H7F6NO3/c12-7-2-1-5(21-11(15,16)17)3-6(7)8-10(13,14)4-20-9(19)18-8/h1-3,8H,4H2,(H,18,19)/t8-/m0/s1
InChIKeyJLSMFQQAMNXMBG-QMMMGPOBSA-N
MW315.17 g/mol
LogP3.14
Rot. Bonds2

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

(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (PubChem CID 171187443) has the molecular formula C11H7F6NO3 and a molecular weight of 315.17 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
PubChem CID171187443
Molecular FormulaC11H7F6NO3
Molecular Weight315.17 g/mol
Exact Mass315.03
IUPAC Name(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@@H](c2cc(OC(F)(F)F)ccc2F)C(F)(F)CO1
InChIInChI=1S/C11H7F6NO3/c12-7-2-1-5(21-11(15,16)17)3-6(7)8-10(13,14)4-20-9(19)18-8/h1-3,8H,4H2,(H,18,19)/t8-/m0/s1
InChIKeyJLSMFQQAMNXMBG-QMMMGPOBSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (CID 171187443) is (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is O=C1N[C@@H](c2cc(OC(F)(F)F)ccc2F)C(F)(F)CO1.
What is the InChIKey of (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The InChIKey is JLSMFQQAMNXMBG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H7F6NO3/c12-7-2-1-5(21-11(15,16)17)3-6(7)8-10(13,14)4-20-9(19)18-8/h1-3,8H,4H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
(4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one has a molecular weight of 315.17 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171187443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).