(4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C12H13ClFNO2 — CID 171186325

IUPAC(4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO2/c1-12(2)6-17-11(16)15-10(12)7-3-4-9(14)8(13)5-7/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyBHIXDMMJOLVNHD-JTQLQIEISA-N
MW257.69 g/mol
LogP3.29
Rot. Bonds1

About (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171186325) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171186325
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO2/c1-12(2)6-17-11(16)15-10(12)7-3-4-9(14)8(13)5-7/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyBHIXDMMJOLVNHD-JTQLQIEISA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171186325) is (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is BHIXDMMJOLVNHD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-12(2)6-17-11(16)15-10(12)7-3-4-9(14)8(13)5-7/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 257.69 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171186325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).