4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one

C8H7F6N3O — CID 103311493

IUPAC4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCn1ncnc1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F6N3O/c1-17-5(15-3-16-17)2-4(18)6(7(9,10)11)8(12,13)14/h3,6H,2H2,1H3
InChIKeyGEIXDRVBKJZDCG-UHFFFAOYSA-N
MW275.15 g/mol
LogP1.67
Rot. Bonds3

About 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one

4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311493) has the molecular formula C8H7F6N3O and a molecular weight of 275.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311493
Molecular FormulaC8H7F6N3O
Molecular Weight275.15 g/mol
Exact Mass275.05
IUPAC Name4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCn1ncnc1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H7F6N3O/c1-17-5(15-3-16-17)2-4(18)6(7(9,10)11)8(12,13)14/h3,6H,2H2,1H3
InChIKeyGEIXDRVBKJZDCG-UHFFFAOYSA-N
XLogP1.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one with MolForge

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Related Compounds

3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
1-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 105109337
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979866
1-amino-3-(2-methyl-1,2,4-triazol-3-yl)-1-thiophen-2-ylpropan-2-one
CID 116601651
1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575472
1-chloro-1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575167
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103458861
1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979951
4-(ethylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116566819

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one (CID 103311493) is 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one is Cn1ncnc1CC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is GEIXDRVBKJZDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6N3O/c1-17-5(15-3-16-17)2-4(18)6(7(9,10)11)8(12,13)14/h3,6H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 275.15 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).