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

C11H8ClF6NO2 — CID 171186964

IUPAC(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(C(F)(F)F)c(F)c2)C(F)(F)CO1
InChIInChI=1S/C11H7F6NO2.ClH/c12-7-3-5(1-2-6(7)11(15,16)17)8-10(13,14)4-20-9(19)18-8;/h1-3,8H,4H2,(H,18,19);1H/t8-;/m0./s1
InChIKeyMNELDAOPUYTXCQ-QRPNPIFTSA-N
MW335.63 g/mol
LogP3.68
Rot. Bonds1

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

(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186964) has the molecular formula C11H8ClF6NO2 and a molecular weight of 335.63 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186964
Molecular FormulaC11H8ClF6NO2
Molecular Weight335.63 g/mol
Exact Mass335.01
IUPAC Name(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(C(F)(F)F)c(F)c2)C(F)(F)CO1
InChIInChI=1S/C11H7F6NO2.ClH/c12-7-3-5(1-2-6(7)11(15,16)17)8-10(13,14)4-20-9(19)18-8;/h1-3,8H,4H2,(H,18,19);1H/t8-;/m0./s1
InChIKeyMNELDAOPUYTXCQ-QRPNPIFTSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride (CID 171186964) is (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@@H](c2ccc(C(F)(F)F)c(F)c2)C(F)(F)CO1.
What is the InChIKey of (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is MNELDAOPUYTXCQ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H7F6NO2.ClH/c12-7-3-5(1-2-6(7)11(15,16)17)8-10(13,14)4-20-9(19)18-8;/h1-3,8H,4H2,(H,18,19);1H/t8-;/m0./s1.
What are the key properties of (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
(4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 335.63 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).