5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine

C45H54F6N2 — CID 88512419

IUPAC5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine
SMILESCCCCCc1ccc(C2CCC(c3ccc(C(F)(F)F)nc3)CC2)cc1.CCCCc1ccc(C2CCC(c3ccc(C(F)(F)F)nc3)CC2)cc1
InChIInChI=1S/C23H28F3N.C22H26F3N/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(27-16-21)23(24,25)26;1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(26-15-20)22(23,24)25/h6-9,14-16,19-20H,2-5,10-13H2,1H3;5-8,13-15,18-19H,2-4,9-12H2,1H3
InChIKeyJPZODZLNSSLXOV-UHFFFAOYSA-N
MW736.93 g/mol
LogP14.16
Rot. Bonds11

About 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine

5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine (PubChem CID 88512419) has the molecular formula C45H54F6N2 and a molecular weight of 736.93 g/mol. Its IUPAC name is 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine
PubChem CID88512419
Molecular FormulaC45H54F6N2
Molecular Weight736.93 g/mol
Exact Mass736.42
IUPAC Name5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine
SMILESCCCCCc1ccc(C2CCC(c3ccc(C(F)(F)F)nc3)CC2)cc1.CCCCc1ccc(C2CCC(c3ccc(C(F)(F)F)nc3)CC2)cc1
InChIInChI=1S/C23H28F3N.C22H26F3N/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(27-16-21)23(24,25)26;1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(26-15-20)22(23,24)25/h6-9,14-16,19-20H,2-5,10-13H2,1H3;5-8,13-15,18-19H,2-4,9-12H2,1H3
InChIKeyJPZODZLNSSLXOV-UHFFFAOYSA-N
XLogP14.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.93
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine (CID 88512419) is 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine is CCCCCc1ccc(C2CCC(c3ccc(C(F)(F)F)nc3)CC2)cc1.CCCCc1ccc(C2CCC(c3ccc(C(F)(F)F)nc3)CC2)cc1.
What is the InChIKey of 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine?
The InChIKey is JPZODZLNSSLXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N.C22H26F3N/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(27-16-21)23(24,25)26;1-2-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-21(26-15-20)22(23,24)25/h6-9,14-16,19-20H,2-5,10-13H2,1H3;5-8,13-15,18-19H,2-4,9-12H2,1H3.
What are the key properties of 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine?
5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine has a molecular weight of 736.93 g/mol, XLogP of 14.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 88512419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).