(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate

C15H11FN2O2 — CID 115578116

IUPAC(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
SMILESN#Cc1ccccc1COC(=O)c1ccc(F)cc1N
InChIInChI=1S/C15H11FN2O2/c16-12-5-6-13(14(18)7-12)15(19)20-9-11-4-2-1-3-10(11)8-17/h1-7H,9,18H2
InChIKeyMHLHADOFHXUGOZ-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.64
Rot. Bonds3

About (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate

(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate (PubChem CID 115578116) has the molecular formula C15H11FN2O2 and a molecular weight of 270.26 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
PubChem CID115578116
Molecular FormulaC15H11FN2O2
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
SMILESN#Cc1ccccc1COC(=O)c1ccc(F)cc1N
InChIInChI=1S/C15H11FN2O2/c16-12-5-6-13(14(18)7-12)15(19)20-9-11-4-2-1-3-10(11)8-17/h1-7H,9,18H2
InChIKeyMHLHADOFHXUGOZ-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 (2-cyanophenyl)methyl 2-amino-4-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

(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
(2-cyanophenyl)methyl 2,4-dimethoxybenzoate
CID 9203493
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 103760870
(2-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7531551
(2-cyanophenyl)methyl carbamate
CID 66644204
(3-cyano-2-fluorophenyl)methyl 4-amino-2-methylbenzoate
CID 103913190
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate (CID 115578116) is (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate is N#Cc1ccccc1COC(=O)c1ccc(F)cc1N.
What is the InChIKey of (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate?
The InChIKey is MHLHADOFHXUGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2/c16-12-5-6-13(14(18)7-12)15(19)20-9-11-4-2-1-3-10(11)8-17/h1-7H,9,18H2.
What are the key properties of (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate?
(2-cyanophenyl)methyl 2-amino-4-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 (2-cyanophenyl)methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 115578116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).