2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone

C19H27BrO — CID 74655430

IUPAC2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
SMILESCCCCCC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C19H27BrO/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)19(21)14-20/h10-13,15-16H,2-9,14H2,1H3
InChIKeyOUXJTLQHZAMAEV-UHFFFAOYSA-N
MW351.33 g/mol
LogP6.12
Rot. Bonds7

About 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone

2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone (PubChem CID 74655430) has the molecular formula C19H27BrO and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
PubChem CID74655430
Molecular FormulaC19H27BrO
Molecular Weight351.33 g/mol
Exact Mass350.12
IUPAC Name2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
SMILESCCCCCC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C19H27BrO/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)19(21)14-20/h10-13,15-16H,2-9,14H2,1H3
InChIKeyOUXJTLQHZAMAEV-UHFFFAOYSA-N
XLogP6.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
CID 102133235
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
CID 141124897
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
CID 20503144
2-deuterio-4-(4-pentylcyclohexyl)benzamide
CID 175768755
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
CID 4209946
1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503085

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone (CID 74655430) is 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone is CCCCCC1CCC(c2ccc(C(=O)CBr)cc2)CC1.
What is the InChIKey of 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone?
The InChIKey is OUXJTLQHZAMAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)19(21)14-20/h10-13,15-16H,2-9,14H2,1H3.
What are the key properties of 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone?
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone has a molecular weight of 351.33 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone is sourced from PubChem (CID 74655430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).