2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone

C10H5F4N3O — CID 62581957

IUPAC2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(-c2cccc(F)c2)nn1)C(F)(F)F
InChIInChI=1S/C10H5F4N3O/c11-6-2-1-3-7(4-6)17-5-8(15-16-17)9(18)10(12,13)14/h1-5H
InChIKeyQTLCIOJJLBRUAP-UHFFFAOYSA-N
MW259.16 g/mol
LogP2.15
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone (PubChem CID 62581957) has the molecular formula C10H5F4N3O and a molecular weight of 259.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone
PubChem CID62581957
Molecular FormulaC10H5F4N3O
Molecular Weight259.16 g/mol
Exact Mass259.04
IUPAC Name2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(-c2cccc(F)c2)nn1)C(F)(F)F
InChIInChI=1S/C10H5F4N3O/c11-6-2-1-3-7(4-6)17-5-8(15-16-17)9(18)10(12,13)14/h1-5H
InChIKeyQTLCIOJJLBRUAP-UHFFFAOYSA-N
XLogP2.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone (CID 62581957) is 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone is O=C(c1cn(-c2cccc(F)c2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone?
The InChIKey is QTLCIOJJLBRUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4N3O/c11-6-2-1-3-7(4-6)17-5-8(15-16-17)9(18)10(12,13)14/h1-5H.
What are the key properties of 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone has a molecular weight of 259.16 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62581957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).