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

C16H21BrO2 — CID 65393284

IUPAC1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(Br)cc2)(C(=O)O)CC1
InChIInChI=1S/C16H21BrO2/c1-2-12-7-9-16(10-8-12,15(18)19)11-13-3-5-14(17)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,18,19)
InChIKeyNZMMGYYNYPTWJB-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.66
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 65393284) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID65393284
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(Cc2ccc(Br)cc2)(C(=O)O)CC1
InChIInChI=1S/C16H21BrO2/c1-2-12-7-9-16(10-8-12,15(18)19)11-13-3-5-14(17)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,18,19)
InChIKeyNZMMGYYNYPTWJB-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 65393284) is 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(Cc2ccc(Br)cc2)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is NZMMGYYNYPTWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-2-12-7-9-16(10-8-12,15(18)19)11-13-3-5-14(17)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid?
1-[(4-bromophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 325.25 g/mol, XLogP of 4.66, 4 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-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65393284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).