1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone

C12H9F4N3O — CID 107047310

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(C(F)(F)F)ccc2F)nn1
InChIInChI=1S/C12H9F4N3O/c1-19-6-8(17-18-19)5-11(20)9-4-7(12(14,15)16)2-3-10(9)13/h2-4,6H,5H2,1H3
InChIKeyMNYCPBZTGYTWBL-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.40
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone

1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107047310) has the molecular formula C12H9F4N3O and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107047310
Molecular FormulaC12H9F4N3O
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(C(F)(F)F)ccc2F)nn1
InChIInChI=1S/C12H9F4N3O/c1-19-6-8(17-18-19)5-11(20)9-4-7(12(14,15)16)2-3-10(9)13/h2-4,6H,5H2,1H3
InChIKeyMNYCPBZTGYTWBL-UHFFFAOYSA-N
XLogP2.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047379
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062798
1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 112735754
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047439
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
N-(2-amino-2-oxoethoxy)-2-fluoro-5-(trifluoromethyl)benzamide
CID 112551178
1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046860
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone (CID 107047310) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2cc(C(F)(F)F)ccc2F)nn1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is MNYCPBZTGYTWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O/c1-19-6-8(17-18-19)5-11(20)9-4-7(12(14,15)16)2-3-10(9)13/h2-4,6H,5H2,1H3.
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 287.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107047310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).