1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one

C17H23FO2 — CID 43793788

IUPAC1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one
SMILESCC1CCCC(OCCCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FO2/c1-13-4-2-5-16(12-13)20-11-3-6-17(19)14-7-9-15(18)10-8-14/h7-10,13,16H,2-6,11-12H2,1H3
InChIKeySHUQLKTUUUIUNX-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.38
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one

1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one (PubChem CID 43793788) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one
PubChem CID43793788
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one
SMILESCC1CCCC(OCCCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FO2/c1-13-4-2-5-16(12-13)20-11-3-6-17(19)14-7-9-15(18)10-8-14/h7-10,13,16H,2-6,11-12H2,1H3
InChIKeySHUQLKTUUUIUNX-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylcyclohexyl)oxy-1-(4-fluorophenyl)butan-1-one
CID 43793307
2-(3-methylcyclohexyl)oxy-1-(4-methylsulfanylphenyl)ethanone
CID 43800934
1-(3-fluorophenyl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800886
1-(4-fluorophenyl)-4-(2-methylpropoxy)butan-1-one
CID 43793381
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 104967925
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
4-(2,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 62330528
1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one
CID 43793710
1-(4-fluorophenyl)-2-(4-methylcyclohexyl)oxyethanone
CID 43798677
N-(3-cyclohexyloxypropyl)-4-fluorobenzamide
CID 60668652
1-cyclobutyl-4-(4-fluorophenyl)butane-1,4-dione
CID 125479846

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one (CID 43793788) is 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one is CC1CCCC(OCCCC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one?
The InChIKey is SHUQLKTUUUIUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-13-4-2-5-16(12-13)20-11-3-6-17(19)14-7-9-15(18)10-8-14/h7-10,13,16H,2-6,11-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one?
1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one has a molecular weight of 278.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(3-methylcyclohexyl)oxybutan-1-one is sourced from PubChem (CID 43793788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).