2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one

C18H12F5N3O3 — CID 3345210

IUPAC2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
SMILESCC(Oc1ccc(F)cc1F)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C18H12F5N3O3/c1-10(28-16-7-2-11(19)8-14(16)20)17(27)15-9-26(25-24-15)12-3-5-13(6-4-12)29-18(21,22)23/h2-10H,1H3
InChIKeyZTGKTXRVNVAAEZ-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.09
Rot. Bonds6

About 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one

2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one (PubChem CID 3345210) has the molecular formula C18H12F5N3O3 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
PubChem CID3345210
Molecular FormulaC18H12F5N3O3
Molecular Weight413.30 g/mol
Exact Mass413.08
IUPAC Name2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
SMILESCC(Oc1ccc(F)cc1F)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C18H12F5N3O3/c1-10(28-16-7-2-11(19)8-14(16)20)17(27)15-9-26(25-24-15)12-3-5-13(6-4-12)29-18(21,22)23/h2-10H,1H3
InChIKeyZTGKTXRVNVAAEZ-UHFFFAOYSA-N
XLogP4.09
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,2,4-triazol-1-yl)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
CID 1489087
(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 40553466
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11667722
2-(2,4-difluorophenoxy)-1-phenylpropan-1-one
CID 43218886
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
N-cyclopropyl-N-(1-cyclopropylethyl)-1-(4-fluorophenyl)triazole-4-carboxamide
CID 56823298
methyl 1-[2-(trifluoromethoxy)phenyl]triazole-4-carboxylate
CID 122241369
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
1-(difluoromethoxy)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170836985
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 161225794

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one (CID 3345210) is 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one is CC(Oc1ccc(F)cc1F)C(=O)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
The InChIKey is ZTGKTXRVNVAAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O3/c1-10(28-16-7-2-11(19)8-14(16)20)17(27)15-9-26(25-24-15)12-3-5-13(6-4-12)29-18(21,22)23/h2-10H,1H3.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one?
2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one has a molecular weight of 413.30 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one is sourced from PubChem (CID 3345210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).