1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid

C18H25BrO2 — CID 63403119

IUPAC1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(Cc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C18H25BrO2/c1-2-3-5-14-8-10-18(11-9-14,17(20)21)13-15-6-4-7-16(19)12-15/h4,6-7,12,14H,2-3,5,8-11,13H2,1H3,(H,20,21)
InChIKeyAFZFCHBCQIXZJL-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.44
Rot. Bonds6

About 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid

1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid (PubChem CID 63403119) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
PubChem CID63403119
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(Cc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C18H25BrO2/c1-2-3-5-14-8-10-18(11-9-14,17(20)21)13-15-6-4-7-16(19)12-15/h4,6-7,12,14H,2-3,5,8-11,13H2,1H3,(H,20,21)
InChIKeyAFZFCHBCQIXZJL-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 79426310
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480
1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65424126
4-butyl-1-[(6-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxylic acid
CID 79422460
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423548
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425291

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid (CID 63403119) is 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid is CCCCC1CCC(Cc2cccc(Br)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid?
The InChIKey is AFZFCHBCQIXZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-2-3-5-14-8-10-18(11-9-14,17(20)21)13-15-6-4-7-16(19)12-15/h4,6-7,12,14H,2-3,5,8-11,13H2,1H3,(H,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid?
1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid has a molecular weight of 353.30 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63403119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).