1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene

C31H39F5 — CID 141052812

IUPAC1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(F)(F)C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H39F5/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-20-29(21-19-28)30(32,33)31(34,35)36/h6-9,18-21,24-27H,2-5,10-17H2,1H3
InChIKeyQTQNBXNTGSIWBZ-UHFFFAOYSA-N
MW506.64 g/mol
LogP10.32
Rot. Bonds8

About 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene

1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 141052812) has the molecular formula C31H39F5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
PubChem CID141052812
Molecular FormulaC31H39F5
Molecular Weight506.64 g/mol
Exact Mass506.30
IUPAC Name1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(F)(F)C(F)(F)F)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H39F5/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-20-29(21-19-28)30(32,33)31(34,35)36/h6-9,18-21,24-27H,2-5,10-17H2,1H3
InChIKeyQTQNBXNTGSIWBZ-UHFFFAOYSA-N
XLogP10.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
1-[4-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]-4-pentylbenzene
CID 18650649
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
CID 23188474
1-[4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 19798733
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 21265277
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(4-fluorocyclohexyl)-4-(4-pentylphenyl)benzene
CID 22123952

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene (CID 141052812) is 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene is CCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(F)(F)C(F)(F)F)cc4)CC3)CC2)cc1.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is QTQNBXNTGSIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F5/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-20-29(21-19-28)30(32,33)31(34,35)36/h6-9,18-21,24-27H,2-5,10-17H2,1H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene?
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 506.64 g/mol, XLogP of 10.32, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethyl)-4-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 141052812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).