1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene

C24H35F3O — CID 604780

IUPAC1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H35F3O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)28-24(25,26)27/h14-21H,2-13H2,1H3
InChIKeyCEYKVAXXLKVHOH-UHFFFAOYSA-N
MW396.54 g/mol
LogP8.25
Rot. Bonds7

About 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene

1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene (PubChem CID 604780) has the molecular formula C24H35F3O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
PubChem CID604780
Molecular FormulaC24H35F3O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H35F3O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)28-24(25,26)27/h14-21H,2-13H2,1H3
InChIKeyCEYKVAXXLKVHOH-UHFFFAOYSA-N
XLogP8.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene (CID 604780) is 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene is CCCCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
The InChIKey is CEYKVAXXLKVHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)28-24(25,26)27/h14-21H,2-13H2,1H3.
What are the key properties of 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene?
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene has a molecular weight of 396.54 g/mol, XLogP of 8.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 604780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).