1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene

C21H30F2 — CID 19767183

IUPAC1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(F)c(F)c1)C1CCC(CCCCC)CC1
InChIInChI=1S/C21H30F2/c1-3-5-6-8-16-9-11-17(12-10-16)19(7-4-2)18-13-14-20(22)21(23)15-18/h4,13-17,19H,2-3,5-12H2,1H3
InChIKeyWRAXUZBRMZJQJC-UHFFFAOYSA-N
MW320.47 g/mol
LogP7.01
Rot. Bonds8

About 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene

1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (PubChem CID 19767183) has the molecular formula C21H30F2 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
PubChem CID19767183
Molecular FormulaC21H30F2
Molecular Weight320.47 g/mol
Exact Mass320.23
IUPAC Name1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(F)c(F)c1)C1CCC(CCCCC)CC1
InChIInChI=1S/C21H30F2/c1-3-5-6-8-16-9-11-17(12-10-16)19(7-4-2)18-13-14-20(22)21(23)15-18/h4,13-17,19H,2-3,5-12H2,1H3
InChIKeyWRAXUZBRMZJQJC-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767130
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
CID 19767116
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 19767186
2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
CID 19767127
2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene
CID 54366134
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzene
CID 139708846
4-[2-cyclohex-3-en-1-yl-1-(4-pentylcyclohexyl)ethyl]-2-fluoro-1-hexoxybenzene
CID 57279687
1-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The IUPAC name of 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (CID 19767183) is 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is C=CCC(c1ccc(F)c(F)c1)C1CCC(CCCCC)CC1.
What is the InChIKey of 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The InChIKey is WRAXUZBRMZJQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2/c1-3-5-6-8-16-9-11-17(12-10-16)19(7-4-2)18-13-14-20(22)21(23)15-18/h4,13-17,19H,2-3,5-12H2,1H3.
What are the key properties of 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene has a molecular weight of 320.47 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is sourced from PubChem (CID 19767183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).