trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one

C17H23BrO — CID 129377272

IUPACtrans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H](Cc2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyHVSJLRUHAWXFOK-UONOGXRCSA-N
MW323.27 g/mol
LogP5.02
Rot. Bonds2

About trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one

trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one (PubChem CID 129377272) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
PubChem CID129377272
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Nametrans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CCC(=O)[C@@H](Cc2ccc(Br)cc2)C1
InChIInChI=1S/C17H23BrO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyHVSJLRUHAWXFOK-UONOGXRCSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-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,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The IUPAC name of trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one (CID 129377272) is trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The canonical SMILES for trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one is CC(C)(C)[C@@H]1CCC(=O)[C@@H](Cc2ccc(Br)cc2)C1.
What is the InChIKey of trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The InChIKey is HVSJLRUHAWXFOK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23BrO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-5,7-8,13-14H,6,9-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one?
trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one has a molecular weight of 323.27 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one is sourced from PubChem (CID 129377272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).