4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine

C13H9F5N2 — CID 90433973

IUPAC4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCC(F)(F)c1cccc(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C13H9F5N2/c1-12(14,15)9-4-2-3-8(5-9)10-6-11(13(16,17)18)20-7-19-10/h2-7H,1H3
InChIKeyGCGYNDMLYIWDTB-UHFFFAOYSA-N
MW288.22 g/mol
LogP4.27
Rot. Bonds2

About 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine

4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 90433973) has the molecular formula C13H9F5N2 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine
PubChem CID90433973
Molecular FormulaC13H9F5N2
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCC(F)(F)c1cccc(-c2cc(C(F)(F)F)ncn2)c1
InChIInChI=1S/C13H9F5N2/c1-12(14,15)9-4-2-3-8(5-9)10-6-11(13(16,17)18)20-7-19-10/h2-7H,1H3
InChIKeyGCGYNDMLYIWDTB-UHFFFAOYSA-N
XLogP4.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine (CID 90433973) is 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine is CC(F)(F)c1cccc(-c2cc(C(F)(F)F)ncn2)c1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is GCGYNDMLYIWDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2/c1-12(14,15)9-4-2-3-8(5-9)10-6-11(13(16,17)18)20-7-19-10/h2-7H,1H3.
What are the key properties of 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 288.22 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 90433973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).