2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

C16H20BrFO2 — CID 81021177

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)C(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H20BrFO2/c1-16(2)6-5-13(15(19)20)11(9-16)7-10-3-4-12(17)8-14(10)18/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,19,20)
InChIKeyYPKLWXMXMDGTHQ-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.66
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid

2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 81021177) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID81021177
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C(=O)O)C(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C16H20BrFO2/c1-16(2)6-5-13(15(19)20)11(9-16)7-10-3-4-12(17)8-14(10)18/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,19,20)
InChIKeyYPKLWXMXMDGTHQ-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 81021177) is 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is CC1(C)CCC(C(=O)O)C(Cc2ccc(Br)cc2F)C1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is YPKLWXMXMDGTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-16(2)6-5-13(15(19)20)11(9-16)7-10-3-4-12(17)8-14(10)18/h3-4,8,11,13H,5-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid?
2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).