1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one

C6H6ClF2N3O — CID 107047439

IUPAC1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)C(F)(F)Cl)nn1
InChIInChI=1S/C6H6ClF2N3O/c1-12-3-4(10-11-12)2-5(13)6(7,8)9/h3H,2H2,1H3
InChIKeyNTUSMOLLQBWARG-UHFFFAOYSA-N
MW209.58 g/mol
LogP0.76
Rot. Bonds3

About 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one

1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one (PubChem CID 107047439) has the molecular formula C6H6ClF2N3O and a molecular weight of 209.58 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
PubChem CID107047439
Molecular FormulaC6H6ClF2N3O
Molecular Weight209.58 g/mol
Exact Mass209.02
IUPAC Name1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)C(F)(F)Cl)nn1
InChIInChI=1S/C6H6ClF2N3O/c1-12-3-4(10-11-12)2-5(13)6(7,8)9/h3H,2H2,1H3
InChIKeyNTUSMOLLQBWARG-UHFFFAOYSA-N
XLogP0.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.58
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-methyl-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061890
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
3-methyl-1-(1-methyltriazol-4-yl)but-3-en-2-one
CID 107047590
1-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)propan-2-one
CID 107046860
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107047310
1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047379
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
3-(methylamino)-1-(1-methyltriazol-4-yl)butan-2-one
CID 107061961
4-methyl-1-(1-methyltriazol-4-yl)hexan-2-one
CID 107062841
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063130

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one (CID 107047439) is 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one is Cn1cc(CC(=O)C(F)(F)Cl)nn1.
What is the InChIKey of 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one?
The InChIKey is NTUSMOLLQBWARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF2N3O/c1-12-3-4(10-11-12)2-5(13)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one?
1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one has a molecular weight of 209.58 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 107047439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).