(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate

C15H10ClFN2O2 — CID 103760870

IUPAC(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
SMILESN#Cc1ccc(F)cc1COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C15H10ClFN2O2/c16-12-2-1-3-13(19)14(12)15(20)21-8-10-6-11(17)5-4-9(10)7-18/h1-6H,8,19H2
InChIKeyVMPGBTVSMPFVMJ-UHFFFAOYSA-N
MW304.71 g/mol
LogP3.29
Rot. Bonds3

About (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate

(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate (PubChem CID 103760870) has the molecular formula C15H10ClFN2O2 and a molecular weight of 304.71 g/mol. Its IUPAC name is (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
PubChem CID103760870
Molecular FormulaC15H10ClFN2O2
Molecular Weight304.71 g/mol
Exact Mass304.04
IUPAC Name(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate
SMILESN#Cc1ccc(F)cc1COC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C15H10ClFN2O2/c16-12-2-1-3-13(19)14(12)15(20)21-8-10-6-11(17)5-4-9(10)7-18/h1-6H,8,19H2
InChIKeyVMPGBTVSMPFVMJ-UHFFFAOYSA-N
XLogP3.29
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate 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

(4-fluoro-2-methylphenyl)methyl 2-amino-6-chlorobenzoate
CID 114348586
2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 107905985
(2-chloro-4-fluorophenyl)methyl 2-amino-6-methoxybenzoate
CID 81395079
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
CID 63663640
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
(2,5-difluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115547754
2-[(2,6-dichlorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909421
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
CID 63661327

Frequently Asked Questions

What is the IUPAC name of (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate?
The IUPAC name of (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate (CID 103760870) is (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate?
The canonical SMILES for (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate is N#Cc1ccc(F)cc1COC(=O)c1c(N)cccc1Cl.
What is the InChIKey of (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate?
The InChIKey is VMPGBTVSMPFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O2/c16-12-2-1-3-13(19)14(12)15(20)21-8-10-6-11(17)5-4-9(10)7-18/h1-6H,8,19H2.
What are the key properties of (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate?
(2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate has a molecular weight of 304.71 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-5-fluorophenyl)methyl 2-amino-6-chlorobenzoate is sourced from PubChem (CID 103760870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).