4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene

C25H32F4 — CID 59247381

IUPAC4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCCC1CCC(C2CCC(c3ccc(C#CC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F4/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23-14-13-22(24(26)17-23)15-16-25(27,28)29/h13-14,17-21H,2-12H2,1H3
InChIKeyKYSGUCQMKGACLU-UHFFFAOYSA-N
MW408.52 g/mol
LogP8.01
Rot. Bonds5

About 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene

4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 59247381) has the molecular formula C25H32F4 and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID59247381
Molecular FormulaC25H32F4
Molecular Weight408.52 g/mol
Exact Mass408.24
IUPAC Name4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESCCCCC1CCC(C2CCC(c3ccc(C#CC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C25H32F4/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23-14-13-22(24(26)17-23)15-16-25(27,28)29/h13-14,17-21H,2-12H2,1H3
InChIKeyKYSGUCQMKGACLU-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene with MolForge

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Related Compounds

4-(4-ethylcyclohexyl)-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247636
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 59247381) is 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene is CCCCC1CCC(C2CCC(c3ccc(C#CC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is KYSGUCQMKGACLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23-14-13-22(24(26)17-23)15-16-25(27,28)29/h13-14,17-21H,2-12H2,1H3.
What are the key properties of 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene?
4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 408.52 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluoro-1-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 59247381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).