5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine

C13H15F5N2 — CID 141403683

IUPAC5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine
SMILESCC(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H15F5N2/c1-8(9-2-4-12(14,15)5-3-9)10-6-19-11(20-7-10)13(16,17)18/h6-9H,2-5H2,1H3
InChIKeyOTCUOCKRUXVIDA-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.42
Rot. Bonds2

About 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine

5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 141403683) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine
PubChem CID141403683
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine
SMILESCC(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H15F5N2/c1-8(9-2-4-12(14,15)5-3-9)10-6-19-11(20-7-10)13(16,17)18/h6-9H,2-5H2,1H3
InChIKeyOTCUOCKRUXVIDA-UHFFFAOYSA-N
XLogP4.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine (CID 141403683) is 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine is CC(c1cnc(C(F)(F)F)nc1)C1CCC(F)(F)CC1.
What is the InChIKey of 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is OTCUOCKRUXVIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c1-8(9-2-4-12(14,15)5-3-9)10-6-19-11(20-7-10)13(16,17)18/h6-9H,2-5H2,1H3.
What are the key properties of 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine?
5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 294.27 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,4-difluorocyclohexyl)ethyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 141403683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).