2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H18BrFO2 — CID 81020954

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C15H18BrFO2/c1-9-2-4-13(15(18)19)10(6-9)7-11-8-12(17)3-5-14(11)16/h3,5,8-10,13H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyRIKVRBLVULXKKE-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.27
Rot. Bonds3

About 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 81020954) has the molecular formula C15H18BrFO2 and a molecular weight of 329.21 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID81020954
Molecular FormulaC15H18BrFO2
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(Cc2cc(F)ccc2Br)C1
InChIInChI=1S/C15H18BrFO2/c1-9-2-4-13(15(18)19)10(6-9)7-11-8-12(17)3-5-14(11)16/h3,5,8-10,13H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyRIKVRBLVULXKKE-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2,5-difluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020545
2-[(2-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 63403747
2-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103051728
2-[(2-bromo-4-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81020759
2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
1-bromo-2-[(3-chloro-2-methylcyclopentyl)methyl]-4-fluorobenzene
CID 64910113
2-[(2-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81020551
2-[(2-bromo-5-fluorophenyl)methyl]cyclobutan-1-amine
CID 81015031
2-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 106870915
2-[(2-bromo-5-fluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 63460147
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 81020954) is 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(Cc2cc(F)ccc2Br)C1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is RIKVRBLVULXKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2/c1-9-2-4-13(15(18)19)10(6-9)7-11-8-12(17)3-5-14(11)16/h3,5,8-10,13H,2,4,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 329.21 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).