4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene

C24H24F2 — CID 19386421

IUPAC4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
SMILESC=CCCC1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H24F2/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h2,11-19H,1,3-8H2
InChIKeyBSCRKJHCVWDOIR-UHFFFAOYSA-N
MW350.45 g/mol
LogP6.76
Rot. Bonds4

About 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene

4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene (PubChem CID 19386421) has the molecular formula C24H24F2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
PubChem CID19386421
Molecular FormulaC24H24F2
Molecular Weight350.45 g/mol
Exact Mass350.18
IUPAC Name4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene
SMILESC=CCCC1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)CC1
InChIInChI=1S/C24H24F2/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h2,11-19H,1,3-8H2
InChIKeyBSCRKJHCVWDOIR-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene 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

1,2-difluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386448
1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386284
1-[2-(4-but-3-enylcyclohexyl)ethyl]-4-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]benzene
CID 70209835
2,6-difluoro-4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]aniline
CID 167218017
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
2-fluoro-4-[4-[2-(4-methylcyclohexyl)ethynyl]phenyl]-1-propylbenzene
CID 19984826
4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
CID 54507419
2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
CID 19386475
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene (CID 19386421) is 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene is C=CCCC1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene?
The InChIKey is BSCRKJHCVWDOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h2,11-19H,1,3-8H2.
What are the key properties of 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene?
4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene has a molecular weight of 350.45 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-but-3-enylcyclohexyl)ethynyl]phenyl]-1,2-difluorobenzene is sourced from PubChem (CID 19386421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).