2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone

C13H13F2N3O2 — CID 164663101

IUPAC2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCOCc2ccccc2)nn1)C(F)F
InChIInChI=1S/C13H13F2N3O2/c14-13(15)12(19)11-8-18(17-16-11)6-7-20-9-10-4-2-1-3-5-10/h1-5,8,13H,6-7,9H2
InChIKeyVTBPQMIYWOBRIG-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.94
Rot. Bonds7

About 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone

2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone (PubChem CID 164663101) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone
PubChem CID164663101
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC Name2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(CCOCc2ccccc2)nn1)C(F)F
InChIInChI=1S/C13H13F2N3O2/c14-13(15)12(19)11-8-18(17-16-11)6-7-20-9-10-4-2-1-3-5-10/h1-5,8,13H,6-7,9H2
InChIKeyVTBPQMIYWOBRIG-UHFFFAOYSA-N
XLogP1.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine
CID 62444449
1-(2-phenylmethoxyethyl)triazole-4-carbaldehyde
CID 130537479
1-[2-[(4-methoxyphenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63575381
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029
4-(1-methylimidazol-2-yl)-1-(2-phenylmethoxyethyl)triazole
CID 72941234
1-[2-[(2-chlorophenyl)methoxy]ethyl]triazole-4-carbohydrazide
CID 63586475
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
N-[[1-(2-phenylmethoxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62444055
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carbohydrazide
CID 63574383
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone (CID 164663101) is 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone is O=C(c1cn(CCOCc2ccccc2)nn1)C(F)F.
What is the InChIKey of 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone?
The InChIKey is VTBPQMIYWOBRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-13(15)12(19)11-8-18(17-16-11)6-7-20-9-10-4-2-1-3-5-10/h1-5,8,13H,6-7,9H2.
What are the key properties of 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone?
2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone has a molecular weight of 281.26 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[1-(2-phenylmethoxyethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 164663101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).