2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine

C12H8F4N2 — CID 175684442

IUPAC2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine
SMILESFc1nc(Cc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C12H8F4N2/c13-11-9(12(14,15)16)7-17-10(18-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyPCCXBOVCLPFZJE-UHFFFAOYSA-N
MW256.20 g/mol
LogP3.23
Rot. Bonds2

About 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine

2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine (PubChem CID 175684442) has the molecular formula C12H8F4N2 and a molecular weight of 256.20 g/mol. Its IUPAC name is 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine
PubChem CID175684442
Molecular FormulaC12H8F4N2
Molecular Weight256.20 g/mol
Exact Mass256.06
IUPAC Name2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine
SMILESFc1nc(Cc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C12H8F4N2/c13-11-9(12(14,15)16)7-17-10(18-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyPCCXBOVCLPFZJE-UHFFFAOYSA-N
XLogP3.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine (CID 175684442) is 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine is Fc1nc(Cc2ccccc2)ncc1C(F)(F)F.
What is the InChIKey of 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine?
The InChIKey is PCCXBOVCLPFZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2/c13-11-9(12(14,15)16)7-17-10(18-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine?
2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine has a molecular weight of 256.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-fluoro-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 175684442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).