2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

C17H22BrFO2 — CID 81013569

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H22BrFO2/c1-10(2)12-4-5-14(17(20)21)13(9-12)7-11-3-6-16(19)15(18)8-11/h3,6,8,10,12-14H,4-5,7,9H2,1-2H3,(H,20,21)
InChIKeyWRILVQKWLXAJMV-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.90
Rot. Bonds4

About 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid

2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 81013569) has the molecular formula C17H22BrFO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID81013569
Molecular FormulaC17H22BrFO2
Molecular Weight357.26 g/mol
Exact Mass356.08
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H22BrFO2/c1-10(2)12-4-5-14(17(20)21)13(9-12)7-11-3-6-16(19)15(18)8-11/h3,6,8,10,12-14H,4-5,7,9H2,1-2H3,(H,20,21)
InChIKeyWRILVQKWLXAJMV-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 63401105
2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020336
2-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013566
2-[(2-amino-4-pyridinyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020825
trans-(1R,2R)-2-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993220
2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977411
1-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65422980
2-[(3,4-difluorophenyl)methyl]-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 82920745
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
2-(3-bromo-4-fluorophenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401565
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
2-bromo-4-[(3-bromo-2-methylcyclopentyl)methyl]-1-fluorobenzene
CID 64907534

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 81013569) is 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(C(=O)O)C(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is WRILVQKWLXAJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFO2/c1-10(2)12-4-5-14(17(20)21)13(9-12)7-11-3-6-16(19)15(18)8-11/h3,6,8,10,12-14H,4-5,7,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid?
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 357.26 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81013569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).