4,5,6-trifluoro-1,4-dihydropyrimidine

C4H3F3N2 — CID 118888692

IUPAC4,5,6-trifluoro-1,4-dihydropyrimidine
SMILESFC1=C(F)C(F)N=CN1
InChIInChI=1S/C4H3F3N2/c5-2-3(6)8-1-9-4(2)7/h1,3H,(H,8,9)
InChIKeyDQFGTIJMHXYJRC-UHFFFAOYSA-N
MW136.08 g/mol
LogP1.02
Rot. Bonds

About 4,5,6-trifluoro-1,4-dihydropyrimidine

4,5,6-trifluoro-1,4-dihydropyrimidine (PubChem CID 118888692) has the molecular formula C4H3F3N2 and a molecular weight of 136.08 g/mol. Its IUPAC name is 4,5,6-trifluoro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4,5,6-trifluoro-1,4-dihydropyrimidine
PubChem CID118888692
Molecular FormulaC4H3F3N2
Molecular Weight136.08 g/mol
Exact Mass136.02
IUPAC Name4,5,6-trifluoro-1,4-dihydropyrimidine
SMILESFC1=C(F)C(F)N=CN1
InChIInChI=1S/C4H3F3N2/c5-2-3(6)8-1-9-4(2)7/h1,3H,(H,8,9)
InChIKeyDQFGTIJMHXYJRC-UHFFFAOYSA-N
XLogP1.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.08
LogP ≤ 51.02
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 4,5,6-trifluoro-1,4-dihydropyrimidine?
The IUPAC name of 4,5,6-trifluoro-1,4-dihydropyrimidine (CID 118888692) is 4,5,6-trifluoro-1,4-dihydropyrimidine.
What is the SMILES notation for 4,5,6-trifluoro-1,4-dihydropyrimidine?
The canonical SMILES for 4,5,6-trifluoro-1,4-dihydropyrimidine is FC1=C(F)C(F)N=CN1.
What is the InChIKey of 4,5,6-trifluoro-1,4-dihydropyrimidine?
The InChIKey is DQFGTIJMHXYJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2/c5-2-3(6)8-1-9-4(2)7/h1,3H,(H,8,9).
What are the key properties of 4,5,6-trifluoro-1,4-dihydropyrimidine?
4,5,6-trifluoro-1,4-dihydropyrimidine has a molecular weight of 136.08 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-1,4-dihydropyrimidine is sourced from PubChem (CID 118888692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).