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

C15H18BrFO2 — CID 65393451

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Cc2ccc(F)cc2Br)(C(=O)O)C1
InChIInChI=1S/C15H18BrFO2/c1-10-3-2-6-15(8-10,14(18)19)9-11-4-5-12(17)7-13(11)16/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyOEGOZSDJCMIGGV-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.41
Rot. Bonds3

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

1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 65393451) has the molecular formula C15H18BrFO2 and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
PubChem CID65393451
Molecular FormulaC15H18BrFO2
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Cc2ccc(F)cc2Br)(C(=O)O)C1
InChIInChI=1S/C15H18BrFO2/c1-10-3-2-6-15(8-10,14(18)19)9-11-4-5-12(17)7-13(11)16/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyOEGOZSDJCMIGGV-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65401281
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
1-[(2-bromophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402725
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
[1-[(2-bromo-4-fluorophenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62553023
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 64514094
3-methyl-1-(naphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 65393655
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
CID 116604035
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65394071
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid (CID 65393451) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(Cc2ccc(F)cc2Br)(C(=O)O)C1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is OEGOZSDJCMIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2/c1-10-3-2-6-15(8-10,14(18)19)9-11-4-5-12(17)7-13(11)16/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 329.21 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65393451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).