trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one

C19H19FO — CID 164673399

IUPACtrans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one
SMILESO=C1CCC[C@@H](Cc2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H19FO/c20-17-11-9-15(10-12-17)19-16(7-4-8-18(19)21)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,16,19H,4,7-8,13H2/t16-,19-/m0/s1
InChIKeyLQVBZZUDMBRKNB-LPHOPBHVSA-N
MW282.36 g/mol
LogP4.52
Rot. Bonds3

About trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one

trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one (PubChem CID 164673399) has the molecular formula C19H19FO and a molecular weight of 282.36 g/mol. Its IUPAC name is trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one
PubChem CID164673399
Molecular FormulaC19H19FO
Molecular Weight282.36 g/mol
Exact Mass282.14
IUPAC Nametrans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one
SMILESO=C1CCC[C@@H](Cc2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H19FO/c20-17-11-9-15(10-12-17)19-16(7-4-8-18(19)21)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,16,19H,4,7-8,13H2/t16-,19-/m0/s1
InChIKeyLQVBZZUDMBRKNB-LPHOPBHVSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-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 trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one (CID 164673399) is trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one is O=C1CCC[C@@H](Cc2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one?
The InChIKey is LQVBZZUDMBRKNB-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H19FO/c20-17-11-9-15(10-12-17)19-16(7-4-8-18(19)21)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,16,19H,4,7-8,13H2/t16-,19-/m0/s1.
What are the key properties of trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one?
trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one has a molecular weight of 282.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one is sourced from PubChem (CID 164673399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).