2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine

C5H4F4N2 — CID 173391267

IUPAC2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine
SMILESFC1=NCC(C(F)(F)F)=CN1
InChIInChI=1S/C5H4F4N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1H,2H2,(H,10,11)
InChIKeyATYDCYIOWKNEFS-UHFFFAOYSA-N
MW168.09 g/mol
LogP1.36
Rot. Bonds

About 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine

2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine (PubChem CID 173391267) has the molecular formula C5H4F4N2 and a molecular weight of 168.09 g/mol. Its IUPAC name is 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine
PubChem CID173391267
Molecular FormulaC5H4F4N2
Molecular Weight168.09 g/mol
Exact Mass168.03
IUPAC Name2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine
SMILESFC1=NCC(C(F)(F)F)=CN1
InChIInChI=1S/C5H4F4N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1H,2H2,(H,10,11)
InChIKeyATYDCYIOWKNEFS-UHFFFAOYSA-N
XLogP1.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.09
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine?
The IUPAC name of 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine (CID 173391267) is 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine?
The canonical SMILES for 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine is FC1=NCC(C(F)(F)F)=CN1.
What is the InChIKey of 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine?
The InChIKey is ATYDCYIOWKNEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F4N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1H,2H2,(H,10,11).
What are the key properties of 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine?
2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine has a molecular weight of 168.09 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(trifluoromethyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 173391267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).