1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene

C21H31F — CID 54219103

IUPAC1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene
SMILESCCCCCCC1CCC(c2ccc(CC=CF)cc2)CC1
InChIInChI=1S/C21H31F/c1-2-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22/h6,11-12,15-18,20H,2-5,7-10,13-14H2,1H3
InChIKeyQBGPYEJNZUQLDN-UHFFFAOYSA-N
MW302.48 g/mol
LogP6.96
Rot. Bonds8

About 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene

1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene (PubChem CID 54219103) has the molecular formula C21H31F and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene
PubChem CID54219103
Molecular FormulaC21H31F
Molecular Weight302.48 g/mol
Exact Mass302.24
IUPAC Name1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene
SMILESCCCCCCC1CCC(c2ccc(CC=CF)cc2)CC1
InChIInChI=1S/C21H31F/c1-2-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22/h6,11-12,15-18,20H,2-5,7-10,13-14H2,1H3
InChIKeyQBGPYEJNZUQLDN-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.48
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-[(E)-2-fluoroethenyl]-4-(4-hexylcyclohexyl)benzene
CID 19781015
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 19798733
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 19798695

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene?
The IUPAC name of 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene (CID 54219103) is 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene.
What is the SMILES notation for 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene?
The canonical SMILES for 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene is CCCCCCC1CCC(c2ccc(CC=CF)cc2)CC1.
What is the InChIKey of 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene?
The InChIKey is QBGPYEJNZUQLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F/c1-2-3-4-5-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-6-17-22/h6,11-12,15-18,20H,2-5,7-10,13-14H2,1H3.
What are the key properties of 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene?
1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene has a molecular weight of 302.48 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroprop-2-enyl)-4-(4-hexylcyclohexyl)benzene is sourced from PubChem (CID 54219103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).