2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one

C18H12F5N3O — CID 57111350

IUPAC2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(F)(Cc1ccc(F)cc1)c1ncn[nH]1
InChIInChI=1S/C18H12F5N3O/c19-14-7-1-11(2-8-14)9-17(20,16-24-10-25-26-16)15(27)12-3-5-13(6-4-12)18(21,22)23/h1-8,10H,9H2,(H,24,25,26)
InChIKeyDHDMTDHKVSDFQE-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.25
Rot. Bonds5

About 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one

2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 57111350) has the molecular formula C18H12F5N3O and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID57111350
Molecular FormulaC18H12F5N3O
Molecular Weight381.30 g/mol
Exact Mass381.09
IUPAC Name2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(F)(Cc1ccc(F)cc1)c1ncn[nH]1
InChIInChI=1S/C18H12F5N3O/c19-14-7-1-11(2-8-14)9-17(20,16-24-10-25-26-16)15(27)12-3-5-13(6-4-12)18(21,22)23/h1-8,10H,9H2,(H,24,25,26)
InChIKeyDHDMTDHKVSDFQE-UHFFFAOYSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one (CID 57111350) is 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(c1ccc(C(F)(F)F)cc1)C(F)(Cc1ccc(F)cc1)c1ncn[nH]1.
What is the InChIKey of 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DHDMTDHKVSDFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O/c19-14-7-1-11(2-8-14)9-17(20,16-24-10-25-26-16)15(27)12-3-5-13(6-4-12)18(21,22)23/h1-8,10H,9H2,(H,24,25,26).
What are the key properties of 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one?
2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 381.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 57111350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).