(6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one

C13H12BrF4NO — CID 177164912

IUPAC(6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
SMILESO=C1CCC[C@@H](C(F)(F)F)N1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H12BrF4NO/c14-9-4-5-10(15)8(6-9)7-19-11(13(16,17)18)2-1-3-12(19)20/h4-6,11H,1-3,7H2/t11-/m0/s1
InChIKeyXRVHUZULKREJFI-NSHDSACASA-N
MW354.14 g/mol
LogP4.03
Rot. Bonds2

About (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one

(6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one (PubChem CID 177164912) has the molecular formula C13H12BrF4NO and a molecular weight of 354.14 g/mol. Its IUPAC name is (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name(6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
PubChem CID177164912
Molecular FormulaC13H12BrF4NO
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC Name(6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one
SMILESO=C1CCC[C@@H](C(F)(F)F)N1Cc1cc(Br)ccc1F
InChIInChI=1S/C13H12BrF4NO/c14-9-4-5-10(15)8(6-9)7-19-11(13(16,17)18)2-1-3-12(19)20/h4-6,11H,1-3,7H2/t11-/m0/s1
InChIKeyXRVHUZULKREJFI-NSHDSACASA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
The IUPAC name of (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one (CID 177164912) is (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one is O=C1CCC[C@@H](C(F)(F)F)N1Cc1cc(Br)ccc1F.
What is the InChIKey of (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
The InChIKey is XRVHUZULKREJFI-NSHDSACASA-N. The full InChI is InChI=1S/C13H12BrF4NO/c14-9-4-5-10(15)8(6-9)7-19-11(13(16,17)18)2-1-3-12(19)20/h4-6,11H,1-3,7H2/t11-/m0/s1.
What are the key properties of (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one?
(6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one has a molecular weight of 354.14 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(5-bromo-2-fluorophenyl)methyl]-6-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 177164912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).