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

C17H23BrO2 — CID 65423354

IUPAC1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C17H23BrO2/c1-2-4-13-7-9-17(10-8-13,16(19)20)12-14-5-3-6-15(18)11-14/h3,5-6,11,13H,2,4,7-10,12H2,1H3,(H,19,20)
InChIKeyLRWQSULGMOVIDY-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.05
Rot. Bonds5

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

1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 65423354) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID65423354
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2cccc(Br)c2)(C(=O)O)CC1
InChIInChI=1S/C17H23BrO2/c1-2-4-13-7-9-17(10-8-13,16(19)20)12-14-5-3-6-15(18)11-14/h3,5-6,11,13H,2,4,7-10,12H2,1H3,(H,19,20)
InChIKeyLRWQSULGMOVIDY-UHFFFAOYSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
CID 63403119
1-[(3-methoxyphenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425480
1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65424126
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423548
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425291
4-butyl-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 79426310
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
1-bromo-3-[(1-propylcyclopropyl)methyl]benzene
CID 143267542

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (CID 65423354) is 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(Cc2cccc(Br)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is LRWQSULGMOVIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-2-4-13-7-9-17(10-8-13,16(19)20)12-14-5-3-6-15(18)11-14/h3,5-6,11,13H,2,4,7-10,12H2,1H3,(H,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 339.27 g/mol, XLogP of 5.05, 5 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-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65423354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).