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

C20H29F3N2O — CID 23190815

IUPAC5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H29F3N2O/c1-2-11-26-18-9-7-15(8-10-18)14-3-5-16(6-4-14)17-12-24-19(25-13-17)20(21,22)23/h12-16,18H,2-11H2,1H3
InChIKeyZICFLYLXWUBYDR-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.75
Rot. Bonds5

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

5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190815) has the molecular formula C20H29F3N2O and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190815
Molecular FormulaC20H29F3N2O
Molecular Weight370.46 g/mol
Exact Mass370.22
IUPAC Name5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C20H29F3N2O/c1-2-11-26-18-9-7-15(8-10-18)14-3-5-16(6-4-14)17-12-24-19(25-13-17)20(21,22)23/h12-16,18H,2-11H2,1H3
InChIKeyZICFLYLXWUBYDR-UHFFFAOYSA-N
XLogP5.75
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190815) is 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is ZICFLYLXWUBYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O/c1-2-11-26-18-9-7-15(8-10-18)14-3-5-16(6-4-14)17-12-24-19(25-13-17)20(21,22)23/h12-16,18H,2-11H2,1H3.
What are the key properties of 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 370.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-propoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).