1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one

C19H25FO — CID 19101207

IUPAC1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C2CCC(CCCC)CC2)cc1F
InChIInChI=1S/C19H25FO/c1-3-5-6-14-7-9-15(10-8-14)16-11-12-17(18(20)13-16)19(21)4-2/h4,11-15H,2-3,5-10H2,1H3
InChIKeyQBKWIPAHJISJRE-UHFFFAOYSA-N
MW288.41 g/mol
LogP5.66
Rot. Bonds6

About 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one

1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one (PubChem CID 19101207) has the molecular formula C19H25FO and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
PubChem CID19101207
Molecular FormulaC19H25FO
Molecular Weight288.41 g/mol
Exact Mass288.19
IUPAC Name1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C2CCC(CCCC)CC2)cc1F
InChIInChI=1S/C19H25FO/c1-3-5-6-14-7-9-15(10-8-14)16-11-12-17(18(20)13-16)19(21)4-2/h4,11-15H,2-3,5-10H2,1H3
InChIKeyQBKWIPAHJISJRE-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
CID 175685161
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
4-(4-butylcyclohexyl)-1-(2,2-difluoroethenyl)-2-fluorobenzene
CID 19842847
N-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-N-methylprop-2-enamide
CID 134244380
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
[(2S)-1,1,1-trifluorodecan-2-yl] 2-fluoro-4-(4-pentylcyclohexyl)benzoate
CID 22848705
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
1-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
CID 142331736
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one (CID 19101207) is 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one is C=CC(=O)c1ccc(C2CCC(CCCC)CC2)cc1F.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one?
The InChIKey is QBKWIPAHJISJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO/c1-3-5-6-14-7-9-15(10-8-14)16-11-12-17(18(20)13-16)19(21)4-2/h4,11-15H,2-3,5-10H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one?
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one has a molecular weight of 288.41 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one is sourced from PubChem (CID 19101207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).