(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

C14H10BrF2NO2 — CID 62814405

IUPAC(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(F)c2)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-11-6-12(17)13(18)5-10(11)14(19)20-7-8-2-1-3-9(16)4-8/h1-6H,7,18H2
InChIKeyPJSXXQURTURXGV-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.67
Rot. Bonds3

About (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate

(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62814405) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62814405
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2cccc(F)c2)c(Br)cc1F
InChIInChI=1S/C14H10BrF2NO2/c15-11-6-12(17)13(18)5-10(11)14(19)20-7-8-2-1-3-9(16)4-8/h1-6H,7,18H2
InChIKeyPJSXXQURTURXGV-UHFFFAOYSA-N
XLogP3.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-fluorophenyl)methyl 5-amino-2-bromo-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

(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(3-bromo-4-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61316764
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524
(3-bromo-5-fluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 79700745

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 62814405) is (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCc2cccc(F)c2)c(Br)cc1F.
What is the InChIKey of (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is PJSXXQURTURXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-11-6-12(17)13(18)5-10(11)14(19)20-7-8-2-1-3-9(16)4-8/h1-6H,7,18H2.
What are the key properties of (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 342.14 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62814405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).