1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

C15H18BrFO2 — CID 79711478

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(F)cc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C15H18BrFO2/c1-10-2-4-15(5-3-10,14(18)19)9-11-6-12(16)8-13(17)7-11/h6-8,10H,2-5,9H2,1H3,(H,18,19)
InChIKeyKJVNMCSUHYCLGG-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.41
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 79711478) has the molecular formula C15H18BrFO2 and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID79711478
Molecular FormulaC15H18BrFO2
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(F)cc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C15H18BrFO2/c1-10-2-4-15(5-3-10,14(18)19)9-11-6-12(16)8-13(17)7-11/h6-8,10H,2-5,9H2,1H3,(H,18,19)
InChIKeyKJVNMCSUHYCLGG-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-[(3-bromo-5-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 79701481
[1-[(3-bromo-5-fluorophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79710411
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65395743
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 102621060
1-[(3-bromo-5-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 79702899
1-[(3-bromo-5-fluorophenyl)methyl]-2,5-dimethylcyclohexan-1-ol
CID 79702276
2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79711558
1-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 79701214
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[2-(3-bromo-5-fluorophenyl)ethyl]-4-methylpiperidine
CID 171396188
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 79711478) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(Cc2cc(F)cc(Br)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is KJVNMCSUHYCLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2/c1-10-2-4-15(5-3-10,14(18)19)9-11-6-12(16)8-13(17)7-11/h6-8,10H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(3-bromo-5-fluorophenyl)methyl]-4-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-[(3-bromo-5-fluorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79711478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).