(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate

C15H10F2N2O2 — CID 103758706

IUPAC(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
SMILESN#Cc1cc(COC(=O)c2ccc(N)c(F)c2)ccc1F
InChIInChI=1S/C15H10F2N2O2/c16-12-3-1-9(5-11(12)7-18)8-21-15(20)10-2-4-14(19)13(17)6-10/h1-6H,8,19H2
InChIKeyIIGMPXOCDKACJH-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.78
Rot. Bonds3

About (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate

(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate (PubChem CID 103758706) has the molecular formula C15H10F2N2O2 and a molecular weight of 288.25 g/mol. Its IUPAC name is (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate.

Molecular Properties

Compound Name(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
PubChem CID103758706
Molecular FormulaC15H10F2N2O2
Molecular Weight288.25 g/mol
Exact Mass288.07
IUPAC Name(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
SMILESN#Cc1cc(COC(=O)c2ccc(N)c(F)c2)ccc1F
InChIInChI=1S/C15H10F2N2O2/c16-12-3-1-9(5-11(12)7-18)8-21-15(20)10-2-4-14(19)13(17)6-10/h1-6H,8,19H2
InChIKeyIIGMPXOCDKACJH-UHFFFAOYSA-N
XLogP2.78
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-cyano-4-fluorophenyl)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-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
(4-fluorophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682624
pyridin-4-ylmethyl 4-amino-3-fluorobenzoate
CID 55102687
(3-cyano-4-fluorophenyl)methyl 5-amino-2-bromobenzoate
CID 103827129
(2-cyano-3-pyridinyl)methyl 4-amino-3-fluorobenzoate
CID 62895652
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
(4-bromo-3-fluorophenyl)methyl 4-bromo-3-fluorobenzoate
CID 70164976
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate?
The IUPAC name of (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate (CID 103758706) is (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate.
What is the SMILES notation for (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate?
The canonical SMILES for (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate is N#Cc1cc(COC(=O)c2ccc(N)c(F)c2)ccc1F.
What is the InChIKey of (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate?
The InChIKey is IIGMPXOCDKACJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2/c16-12-3-1-9(5-11(12)7-18)8-21-15(20)10-2-4-14(19)13(17)6-10/h1-6H,8,19H2.
What are the key properties of (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate?
(3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate has a molecular weight of 288.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-fluorophenyl)methyl 4-amino-3-fluorobenzoate is sourced from PubChem (CID 103758706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).