1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene

C28H42F4 — CID 23188474

IUPAC1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)C(F)(F)CCC)cc3)CC2)CC1
InChIInChI=1S/C28H42F4/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(31,32)27(29,30)20-4-2/h16-19,21-24H,3-15,20H2,1-2H3
InChIKeyIYQOTOZWIKUUMG-UHFFFAOYSA-N
MW454.64 g/mol
LogP9.87
Rot. Bonds10

About 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene

1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene (PubChem CID 23188474) has the molecular formula C28H42F4 and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene.

Molecular Properties

Compound Name1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
PubChem CID23188474
Molecular FormulaC28H42F4
Molecular Weight454.64 g/mol
Exact Mass454.32
IUPAC Name1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(C(F)(F)C(F)(F)CCC)cc3)CC2)CC1
InChIInChI=1S/C28H42F4/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(31,32)27(29,30)20-4-2/h16-19,21-24H,3-15,20H2,1-2H3
InChIKeyIYQOTOZWIKUUMG-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 59.87
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-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188588
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188569
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20539041
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
pentafluoro-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane
CID 54316605
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene?
The IUPAC name of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene (CID 23188474) is 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene.
What is the SMILES notation for 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene?
The canonical SMILES for 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene is CCCCCC1CCC(C2CCC(c3ccc(C(F)(F)C(F)(F)CCC)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene?
The InChIKey is IYQOTOZWIKUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F4/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(31,32)27(29,30)20-4-2/h16-19,21-24H,3-15,20H2,1-2H3.
What are the key properties of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene?
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene has a molecular weight of 454.64 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene is sourced from PubChem (CID 23188474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).