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

C11H8F3N3O2 — CID 62580870

IUPAC2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
SMILESCOc1cccc(-n2cc(C(=O)C(F)(F)F)nn2)c1
InChIInChI=1S/C11H8F3N3O2/c1-19-8-4-2-3-7(5-8)17-6-9(15-16-17)10(18)11(12,13)14/h2-6H,1H3
InChIKeyZUDDRURHDMUCIS-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.02
Rot. Bonds3

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

2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone (PubChem CID 62580870) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
PubChem CID62580870
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
SMILESCOc1cccc(-n2cc(C(=O)C(F)(F)F)nn2)c1
InChIInChI=1S/C11H8F3N3O2/c1-19-8-4-2-3-7(5-8)17-6-9(15-16-17)10(18)11(12,13)14/h2-6H,1H3
InChIKeyZUDDRURHDMUCIS-UHFFFAOYSA-N
XLogP2.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-1-[1-(3-fluorophenyl)triazol-4-yl]ethanone
CID 62581957
1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580153
N-(2-fluorophenyl)-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 154801343
N-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)triazole-4-carboxamide
CID 154797601
lithium;ethyl 1-(3-methoxyphenyl)triazole-4-carboxylate;1-(3-methoxyphenyl)triazole-4-carboxylic acid;hydroxide
CID 159859815
2-[1-(3-methoxyphenyl)triazol-4-yl]propan-2-amine
CID 63997508
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
4-[1-(3-methoxyphenyl)triazol-4-yl]phenol
CID 156521583
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
1-[1-(2-bromo-6-fluorophenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 107603589
1-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 53365318

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone (CID 62580870) is 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone is COc1cccc(-n2cc(C(=O)C(F)(F)F)nn2)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone?
The InChIKey is ZUDDRURHDMUCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-19-8-4-2-3-7(5-8)17-6-9(15-16-17)10(18)11(12,13)14/h2-6H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone has a molecular weight of 271.20 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62580870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).