methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate

C16H13FN4O4 — CID 7706094

IUPACmethyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)Nc3ccccc3F)c2c1
InChIInChI=1S/C16H13FN4O4/c1-24-16(23)10-6-7-13-14(8-10)21(20-19-13)25-9-15(22)18-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,22)
InChIKeyZXEVDRIOEZCLRR-UHFFFAOYSA-N
MW344.30 g/mol
LogP1.42
Rot. Bonds5

About methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate

methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate (PubChem CID 7706094) has the molecular formula C16H13FN4O4 and a molecular weight of 344.30 g/mol. Its IUPAC name is methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
PubChem CID7706094
Molecular FormulaC16H13FN4O4
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Namemethyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2nnn(OCC(=O)Nc3ccccc3F)c2c1
InChIInChI=1S/C16H13FN4O4/c1-24-16(23)10-6-7-13-14(8-10)21(20-19-13)25-9-15(22)18-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,22)
InChIKeyZXEVDRIOEZCLRR-UHFFFAOYSA-N
XLogP1.42
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate 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

methyl 3-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706071
methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705944
methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706021
methyl 3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706166
2-(6-chlorobenzotriazol-1-yl)oxy-N-(2-chlorophenyl)acetamide
CID 7696682
methyl 3-[2-(furan-2-ylmethylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705969
methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706238
methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
CID 7705938
N-(2-phenylphenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxyacetamide
CID 7697368
N-(4-chloro-2-fluorophenyl)-2-(6-methylsulfonylbenzotriazol-1-yl)oxyacetamide
CID 7701538
N-(2-bromo-4-methylphenyl)-2-(6-chlorobenzotriazol-1-yl)oxyacetamide
CID 2695468
2-(6-chlorobenzotriazol-1-yl)oxy-N-(4-fluorophenyl)acetamide
CID 2108008

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate (CID 7706094) is methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc2nnn(OCC(=O)Nc3ccccc3F)c2c1.
What is the InChIKey of methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
The InChIKey is ZXEVDRIOEZCLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O4/c1-24-16(23)10-6-7-13-14(8-10)21(20-19-13)25-9-15(22)18-12-5-3-2-4-11(12)17/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate?
methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate has a molecular weight of 344.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 7706094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).