(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C12H14BrClFNO2 — CID 171187938

IUPAC(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(F)ccc1Br.Cl
InChIInChI=1S/C12H13BrFNO2.ClH/c1-12(2)6-17-11(16)15-10(12)8-5-7(14)3-4-9(8)13;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyNNTPFSUABJKYIU-HNCPQSOCSA-N
MW338.60 g/mol
LogP3.82
Rot. Bonds1

About (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187938) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187938
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Name(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(F)ccc1Br.Cl
InChIInChI=1S/C12H13BrFNO2.ClH/c1-12(2)6-17-11(16)15-10(12)8-5-7(14)3-4-9(8)13;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m1./s1
InChIKeyNNTPFSUABJKYIU-HNCPQSOCSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171187938) is (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1cc(F)ccc1Br.Cl.
What is the InChIKey of (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is NNTPFSUABJKYIU-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H13BrFNO2.ClH/c1-12(2)6-17-11(16)15-10(12)8-5-7(14)3-4-9(8)13;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m1./s1.
What are the key properties of (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 338.60 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).