5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

C25H29F5 — CID 59246862

IUPAC5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESC=CCCC1CCC(C2CCC(c3cc(F)c(C#CC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H29F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-15-23(26)22(24(27)16-21)13-14-25(28,29)30/h2,15-20H,1,3-12H2
InChIKeyDAKLFMAAEAHQNU-UHFFFAOYSA-N
MW424.50 g/mol
LogP7.93
Rot. Bonds5

About 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene

5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59246862) has the molecular formula C25H29F5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID59246862
Molecular FormulaC25H29F5
Molecular Weight424.50 g/mol
Exact Mass424.22
IUPAC Name5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESC=CCCC1CCC(C2CCC(c3cc(F)c(C#CC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H29F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-15-23(26)22(24(27)16-21)13-14-25(28,29)30/h2,15-20H,1,3-12H2
InChIKeyDAKLFMAAEAHQNU-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 57.93
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 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene 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

5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
2-but-3-enyl-6-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869402
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
2-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
CID 59247704
5-[4-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247440
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712
1-chloro-3-fluoro-5-(4-propylcyclohexyl)-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247553
4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
1,2,3-trifluoro-5-[4-(4-hexa-3,5-dienylcyclohexyl)cyclohexyl]benzene
CID 54186693
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59246862) is 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is C=CCCC1CCC(C2CCC(c3cc(F)c(C#CC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is DAKLFMAAEAHQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-15-23(26)22(24(27)16-21)13-14-25(28,29)30/h2,15-20H,1,3-12H2.
What are the key properties of 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene?
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 424.50 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59246862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).