1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

C25H39F5 — CID 58665436

IUPAC1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C3CCC(/C(F)=C(\F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C25H39F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(26)24(27)25(28,29)30/h17-22H,2-16H2,1H3/b24-23+
InChIKeyOBPWCUFQLYSCOE-WCWDXBQESA-N
MW434.58 g/mol
LogP9.31
Rot. Bonds6

About 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 58665436) has the molecular formula C25H39F5 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
PubChem CID58665436
Molecular FormulaC25H39F5
Molecular Weight434.58 g/mol
Exact Mass434.30
IUPAC Name1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C3CCC(/C(F)=C(\F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C25H39F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(26)24(27)25(28,29)30/h17-22H,2-16H2,1H3/b24-23+
InChIKeyOBPWCUFQLYSCOE-WCWDXBQESA-N
XLogP9.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane with MolForge

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Related Compounds

1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 19695219
1-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695265
1-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 19695289
1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695298
1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695342
1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695385
1-ethyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695404
1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 19695443
3-[4-(4-Butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene
CID 19702535
1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane
CID 20654348
1-(Difluoromethylidene)-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexane
CID 21353204
1,6-Difluoro-6-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,4-diene
CID 22373156

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (CID 58665436) is 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC(C3CCC(/C(F)=C(\F)C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is OBPWCUFQLYSCOE-WCWDXBQESA-N. The full InChI is InChI=1S/C25H39F5/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)23(26)24(27)25(28,29)30/h17-22H,2-16H2,1H3/b24-23+.
What are the key properties of 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 434.58 g/mol, XLogP of 9.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 58665436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).