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

C12H8ClF8NO2 — CID 171188484

IUPAC(4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)C(F)(F)CO1
InChIInChI=1S/C12H7F8NO2.ClH/c13-10(14)4-23-9(22)21-8(10)6-2-1-5(11(15,16)17)3-7(6)12(18,19)20;/h1-3,8H,4H2,(H,21,22);1H/t8-;/m1./s1
InChIKeyICWFLMYXSUYCED-DDWIOCJRSA-N
MW385.64 g/mol
LogP4.56
Rot. Bonds1

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

(4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188484) has the molecular formula C12H8ClF8NO2 and a molecular weight of 385.64 g/mol. Its IUPAC name is (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188484
Molecular FormulaC12H8ClF8NO2
Molecular Weight385.64 g/mol
Exact Mass385.01
IUPAC Name(4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)C(F)(F)CO1
InChIInChI=1S/C12H7F8NO2.ClH/c13-10(14)4-23-9(22)21-8(10)6-2-1-5(11(15,16)17)3-7(6)12(18,19)20;/h1-3,8H,4H2,(H,21,22);1H/t8-;/m1./s1
InChIKeyICWFLMYXSUYCED-DDWIOCJRSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride (CID 171188484) is (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)C(F)(F)CO1.
What is the InChIKey of (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is ICWFLMYXSUYCED-DDWIOCJRSA-N. The full InChI is InChI=1S/C12H7F8NO2.ClH/c13-10(14)4-23-9(22)21-8(10)6-2-1-5(11(15,16)17)3-7(6)12(18,19)20;/h1-3,8H,4H2,(H,21,22);1H/t8-;/m1./s1.
What are the key properties of (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 385.64 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2,4-bis(trifluoromethyl)phenyl]-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).