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

C17H23BrO2 — CID 65424126

IUPAC1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2ccc(Br)cc2)(C(=O)O)CC1
InChIInChI=1S/C17H23BrO2/c1-2-3-13-8-10-17(11-9-13,16(19)20)12-14-4-6-15(18)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,19,20)
InChIKeyNLEVFPQOSTUKPS-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.05
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 65424126) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID65424126
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(Cc2ccc(Br)cc2)(C(=O)O)CC1
InChIInChI=1S/C17H23BrO2/c1-2-3-13-8-10-17(11-9-13,16(19)20)12-14-4-6-15(18)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,19,20)
InChIKeyNLEVFPQOSTUKPS-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-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393284
1-[(4-chlorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425479
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
1-[(3-bromophenyl)methyl]-4-butylcyclohexane-1-carboxylic acid
CID 63403119
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]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928
1-[(2,3-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423548
3-ethyl-1-[(4-iodophenyl)methyl]cyclopentane-1-carboxylic acid
CID 65491186
1-[(4-bromophenyl)methyl]-4-butylcyclohexan-1-amine
CID 65020237
1-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65425291

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid (CID 65424126) is 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(Cc2ccc(Br)cc2)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is NLEVFPQOSTUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-2-3-13-8-10-17(11-9-13,16(19)20)12-14-4-6-15(18)7-5-14/h4-7,13H,2-3,8-12H2,1H3,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid?
1-[(4-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-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65424126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).