(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride

C11H10BrClF3NO3 — CID 171185142

IUPAC(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2cc(Br)ccc2OC(F)(F)F)CCO1
InChIInChI=1S/C11H9BrF3NO3.ClH/c12-6-1-2-9(19-11(13,14)15)7(5-6)8-3-4-18-10(17)16-8;/h1-2,5,8H,3-4H2,(H,16,17);1H/t8-;/m1./s1
InChIKeyWLLIKPNHHWIZJT-DDWIOCJRSA-N
MW376.56 g/mol
LogP3.94
Rot. Bonds2

About (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride

(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185142) has the molecular formula C11H10BrClF3NO3 and a molecular weight of 376.56 g/mol. Its IUPAC name is (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185142
Molecular FormulaC11H10BrClF3NO3
Molecular Weight376.56 g/mol
Exact Mass374.95
IUPAC Name(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2cc(Br)ccc2OC(F)(F)F)CCO1
InChIInChI=1S/C11H9BrF3NO3.ClH/c12-6-1-2-9(19-11(13,14)15)7(5-6)8-3-4-18-10(17)16-8;/h1-2,5,8H,3-4H2,(H,16,17);1H/t8-;/m1./s1
InChIKeyWLLIKPNHHWIZJT-DDWIOCJRSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 171184502
(4R)-4-(5-bromo-2-ethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185097
(4R)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184995
(4R)-4-(4-bromo-2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185028
(4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one
CID 131592741
(4R)-4-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
CID 171185420
(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345
(4R)-4-(2-bromophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184817
(4R)-4-[3-bromo-5-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185109
(4S)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
CID 171186072
(4R)-4-(2-bromo-4-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184970

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride (CID 171185142) is (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@@H](c2cc(Br)ccc2OC(F)(F)F)CCO1.
What is the InChIKey of (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is WLLIKPNHHWIZJT-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H9BrF3NO3.ClH/c12-6-1-2-9(19-11(13,14)15)7(5-6)8-3-4-18-10(17)16-8;/h1-2,5,8H,3-4H2,(H,16,17);1H/t8-;/m1./s1.
What are the key properties of (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 376.56 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-bromo-2-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).