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

C21H31F3N2 — CID 23190521

IUPAC5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C21H31F3N2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-25-20(26-14-19)21(22,23)24/h13-18H,2-12H2,1H3
InChIKeyNPSFBNVDMOCMRA-UHFFFAOYSA-N
MW368.49 g/mol
LogP6.77
Rot. Bonds5

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

5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190521) has the molecular formula C21H31F3N2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190521
Molecular FormulaC21H31F3N2
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C21H31F3N2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-25-20(26-14-19)21(22,23)24/h13-18H,2-12H2,1H3
InChIKeyNPSFBNVDMOCMRA-UHFFFAOYSA-N
XLogP6.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190521) is 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is NPSFBNVDMOCMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-25-20(26-14-19)21(22,23)24/h13-18H,2-12H2,1H3.
What are the key properties of 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 368.49 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).