(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate

C15H11FN2O2 — CID 62682433

IUPAC(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C15H11FN2O2/c16-13-7-12(4-5-14(13)18)15(19)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9,18H2
InChIKeyWCBWKVUDYSVWIH-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.64
Rot. Bonds3

About (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate

(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate (PubChem CID 62682433) has the molecular formula C15H11FN2O2 and a molecular weight of 270.26 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
PubChem CID62682433
Molecular FormulaC15H11FN2O2
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
SMILESN#Cc1cccc(COC(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C15H11FN2O2/c16-13-7-12(4-5-14(13)18)15(19)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9,18H2
InChIKeyWCBWKVUDYSVWIH-UHFFFAOYSA-N
XLogP2.64
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-cyanophenyl)methyl 4-amino-3-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

(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 103758706
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359765
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(2-fluorophenyl)methyl 3-cyanobenzoate
CID 2626137
(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744250
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate
CID 62895652
4-amino-N-(3-cyanophenyl)-3-fluorobenzamide
CID 62678530

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate?
The IUPAC name of (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate (CID 62682433) is (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate is N#Cc1cccc(COC(=O)c2ccc(N)c(F)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate?
The InChIKey is WCBWKVUDYSVWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2/c16-13-7-12(4-5-14(13)18)15(19)20-9-11-3-1-2-10(6-11)8-17/h1-7H,9,18H2.
What are the key properties of (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate?
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate has a molecular weight of 270.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 4-amino-3-fluorobenzoate is sourced from PubChem (CID 62682433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).