cyanomethyl 3-amino-2-fluorobenzoate

C9H7FN2O2 — CID 130591263

IUPACcyanomethyl 3-amino-2-fluorobenzoate
SMILESN#CCOC(=O)c1cccc(N)c1F
InChIInChI=1S/C9H7FN2O2/c10-8-6(2-1-3-7(8)12)9(13)14-5-4-11/h1-3H,5,12H2
InChIKeyVTNAERVIACRRHW-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.09
Rot. Bonds2

About cyanomethyl 3-amino-2-fluorobenzoate

cyanomethyl 3-amino-2-fluorobenzoate (PubChem CID 130591263) has the molecular formula C9H7FN2O2 and a molecular weight of 194.16 g/mol. Its IUPAC name is cyanomethyl 3-amino-2-fluorobenzoate.

Molecular Properties

Compound Namecyanomethyl 3-amino-2-fluorobenzoate
PubChem CID130591263
Molecular FormulaC9H7FN2O2
Molecular Weight194.16 g/mol
Exact Mass194.05
IUPAC Namecyanomethyl 3-amino-2-fluorobenzoate
SMILESN#CCOC(=O)c1cccc(N)c1F
InChIInChI=1S/C9H7FN2O2/c10-8-6(2-1-3-7(8)12)9(13)14-5-4-11/h1-3H,5,12H2
InChIKeyVTNAERVIACRRHW-UHFFFAOYSA-N
XLogP1.09
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyanomethyl 3-amino-2-fluorobenzoate 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

ethyl 3-amino-2-fluorobenzoate
CID 46311258
cyanomethyl naphthalene-1-carboxylate
CID 2477503
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
1-(3-amino-2-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 148613451
ethyl 2,3-difluorobenzoate
CID 2761174
cyanomethyl 2-amino-3,5-dibromobenzoate
CID 35646034
cyanomethyl 2-fluoropyridine-4-carboxylate
CID 130616489
cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate
CID 130676104
cyanomethyl 3-iodopyridine-4-carboxylate
CID 131065086

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-amino-2-fluorobenzoate?
The IUPAC name of cyanomethyl 3-amino-2-fluorobenzoate (CID 130591263) is cyanomethyl 3-amino-2-fluorobenzoate.
What is the SMILES notation for cyanomethyl 3-amino-2-fluorobenzoate?
The canonical SMILES for cyanomethyl 3-amino-2-fluorobenzoate is N#CCOC(=O)c1cccc(N)c1F.
What is the InChIKey of cyanomethyl 3-amino-2-fluorobenzoate?
The InChIKey is VTNAERVIACRRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c10-8-6(2-1-3-7(8)12)9(13)14-5-4-11/h1-3H,5,12H2.
What are the key properties of cyanomethyl 3-amino-2-fluorobenzoate?
cyanomethyl 3-amino-2-fluorobenzoate has a molecular weight of 194.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-amino-2-fluorobenzoate is sourced from PubChem (CID 130591263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).