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

C14H9Br2F2NO2 — CID 62815451

IUPAC(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2cc(F)ccc2Br)c(Br)cc1F
InChIInChI=1S/C14H9Br2F2NO2/c15-10-2-1-8(17)3-7(10)6-21-14(20)9-4-13(19)12(18)5-11(9)16/h1-5H,6,19H2
InChIKeyFWCDSIBHAVSACO-UHFFFAOYSA-N
MW421.04 g/mol
LogP4.43
Rot. Bonds3

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

(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (PubChem CID 62815451) has the molecular formula C14H9Br2F2NO2 and a molecular weight of 421.04 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
PubChem CID62815451
Molecular FormulaC14H9Br2F2NO2
Molecular Weight421.04 g/mol
Exact Mass418.90
IUPAC Name(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
SMILESNc1cc(C(=O)OCc2cc(F)ccc2Br)c(Br)cc1F
InChIInChI=1S/C14H9Br2F2NO2/c15-10-2-1-8(17)3-7(10)6-21-14(20)9-4-13(19)12(18)5-11(9)16/h1-5H,6,19H2
InChIKeyFWCDSIBHAVSACO-UHFFFAOYSA-N
XLogP4.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.04
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-bromo-5-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

(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814938
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
(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
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
2-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720603

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The IUPAC name of (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate (CID 62815451) is (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The canonical SMILES for (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is Nc1cc(C(=O)OCc2cc(F)ccc2Br)c(Br)cc1F.
What is the InChIKey of (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
The InChIKey is FWCDSIBHAVSACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F2NO2/c15-10-2-1-8(17)3-7(10)6-21-14(20)9-4-13(19)12(18)5-11(9)16/h1-5H,6,19H2.
What are the key properties of (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate?
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate has a molecular weight of 421.04 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 62815451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).