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

C11H10Cl2F3NO2 — CID 171185811

IUPAC(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(Cl)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C11H9ClF3NO2.ClH/c12-8-2-1-6(5-7(8)11(13,14)15)9-3-4-18-10(17)16-9;/h1-2,5,9H,3-4H2,(H,16,17);1H/t9-;/m0./s1
InChIKeyJICNVYWWSSFSSL-FVGYRXGTSA-N
MW316.11 g/mol
LogP3.95
Rot. Bonds1

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

(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185811) has the molecular formula C11H10Cl2F3NO2 and a molecular weight of 316.11 g/mol. Its IUPAC name is (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185811
Molecular FormulaC11H10Cl2F3NO2
Molecular Weight316.11 g/mol
Exact Mass315.00
IUPAC Name(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(Cl)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C11H9ClF3NO2.ClH/c12-8-2-1-6(5-7(8)11(13,14)15)9-3-4-18-10(17)16-9;/h1-2,5,9H,3-4H2,(H,16,17);1H/t9-;/m0./s1
InChIKeyJICNVYWWSSFSSL-FVGYRXGTSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171186001
(4R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171184954
(4R)-4-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 171184906
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 171252733
(4S)-4-(3-bromo-4-chlorophenyl)-1,3-oxazinan-2-one
CID 131626496
(4R)-4-(4-chloro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185245
(4S)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171185732
(4R)-4-[3-bromo-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185109
(4S)-4-naphthalen-2-yl-1,3-oxazinan-2-one;hydrochloride
CID 171185570
(4S)-4-[2,5-bis(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171185794
(4R)-4-(3-fluoro-4-methylphenyl)-1,3-oxazinan-2-one
CID 171185070
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]piperidine
CID 171195520

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride (CID 171185811) is (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2ccc(Cl)c(C(F)(F)F)c2)CCO1.
What is the InChIKey of (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is JICNVYWWSSFSSL-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H9ClF3NO2.ClH/c12-8-2-1-6(5-7(8)11(13,14)15)9-3-4-18-10(17)16-9;/h1-2,5,9H,3-4H2,(H,16,17);1H/t9-;/m0./s1.
What are the key properties of (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 316.11 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).