4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine

C13H11F3N2 — CID 118403326

IUPAC4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCCc1ncncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2/c1-2-12-11(7-17-8-18-12)9-3-5-10(6-4-9)13(14,15)16/h3-8H,2H2,1H3
InChIKeyPBOHCVUOFXWNAX-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.72
Rot. Bonds2

About 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine

4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 118403326) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID118403326
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCCc1ncncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2/c1-2-12-11(7-17-8-18-12)9-3-5-10(6-4-9)13(14,15)16/h3-8H,2H2,1H3
InChIKeyPBOHCVUOFXWNAX-UHFFFAOYSA-N
XLogP3.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine (CID 118403326) is 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine is CCc1ncncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is PBOHCVUOFXWNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-2-12-11(7-17-8-18-12)9-3-5-10(6-4-9)13(14,15)16/h3-8H,2H2,1H3.
What are the key properties of 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine?
4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 252.24 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 118403326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).