2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone

C12H8Cl3F2N3O — CID 102593293

IUPAC2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone
SMILESCc1c(C(=O)C(Cl)(Cl)Cl)nnn1Cc1c(F)cccc1F
InChIInChI=1S/C12H8Cl3F2N3O/c1-6-10(11(21)12(13,14)15)18-19-20(6)5-7-8(16)3-2-4-9(7)17/h2-4H,5H2,1H3
InChIKeyDAMHMUKVIVEISX-UHFFFAOYSA-N
MW354.57 g/mol
LogP3.47
Rot. Bonds3

About 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone

2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone (PubChem CID 102593293) has the molecular formula C12H8Cl3F2N3O and a molecular weight of 354.57 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone
PubChem CID102593293
Molecular FormulaC12H8Cl3F2N3O
Molecular Weight354.57 g/mol
Exact Mass352.97
IUPAC Name2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone
SMILESCc1c(C(=O)C(Cl)(Cl)Cl)nnn1Cc1c(F)cccc1F
InChIInChI=1S/C12H8Cl3F2N3O/c1-6-10(11(21)12(13,14)15)18-19-20(6)5-7-8(16)3-2-4-9(7)17/h2-4H,5H2,1H3
InChIKeyDAMHMUKVIVEISX-UHFFFAOYSA-N
XLogP3.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103114503
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
CID 167799924
3-[(4-carbamoyl-5-methyltriazol-1-yl)methyl]benzoic acid
CID 82204374
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 79260716
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
CID 119047806
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone (CID 102593293) is 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone is Cc1c(C(=O)C(Cl)(Cl)Cl)nnn1Cc1c(F)cccc1F.
What is the InChIKey of 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone?
The InChIKey is DAMHMUKVIVEISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3F2N3O/c1-6-10(11(21)12(13,14)15)18-19-20(6)5-7-8(16)3-2-4-9(7)17/h2-4H,5H2,1H3.
What are the key properties of 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone?
2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone has a molecular weight of 354.57 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 102593293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).