5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

C24H37F3N2 — CID 23190566

IUPAC5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C24H37F3N2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-28-23(29-17-22)24(25,26)27/h16-21H,2-15H2,1H3
InChIKeyVMQXUZPLXFFUPQ-UHFFFAOYSA-N
MW410.57 g/mol
LogP7.94
Rot. Bonds8

About 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190566) has the molecular formula C24H37F3N2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190566
Molecular FormulaC24H37F3N2
Molecular Weight410.57 g/mol
Exact Mass410.29
IUPAC Name5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C24H37F3N2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-28-23(29-17-22)24(25,26)27/h16-21H,2-15H2,1H3
InChIKeyVMQXUZPLXFFUPQ-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 57.94
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-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190566) is 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is VMQXUZPLXFFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N2/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-28-23(29-17-22)24(25,26)27/h16-21H,2-15H2,1H3.
What are the key properties of 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 410.57 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).