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

C22H33F3N2 — CID 23190565

IUPAC5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H33F3N2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-26-21(27-15-20)22(23,24)25/h14-19H,2-13H2,1H3
InChIKeyGBTWKZMBUHZOKM-UHFFFAOYSA-N
MW382.51 g/mol
LogP7.16
Rot. Bonds6

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

5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190565) has the molecular formula C22H33F3N2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190565
Molecular FormulaC22H33F3N2
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC Name5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C22H33F3N2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-26-21(27-15-20)22(23,24)25/h14-19H,2-13H2,1H3
InChIKeyGBTWKZMBUHZOKM-UHFFFAOYSA-N
XLogP7.16
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 57.16
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-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190565) is 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is GBTWKZMBUHZOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-26-21(27-15-20)22(23,24)25/h14-19H,2-13H2,1H3.
What are the key properties of 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 382.51 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).