methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate

C8H6BrClFNO2 — CID 130486593

IUPACmethyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
SMILESCOC(=O)c1c(N)c(Cl)cc(Br)c1F
InChIInChI=1S/C8H6BrClFNO2/c1-14-8(13)5-6(11)3(9)2-4(10)7(5)12/h2H,12H2,1H3
InChIKeyZIFWMHAORYYONS-UHFFFAOYSA-N
MW282.50 g/mol
LogP2.61
Rot. Bonds1

About methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate

methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate (PubChem CID 130486593) has the molecular formula C8H6BrClFNO2 and a molecular weight of 282.50 g/mol. Its IUPAC name is methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
PubChem CID130486593
Molecular FormulaC8H6BrClFNO2
Molecular Weight282.50 g/mol
Exact Mass280.93
IUPAC Namemethyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
SMILESCOC(=O)c1c(N)c(Cl)cc(Br)c1F
InChIInChI=1S/C8H6BrClFNO2/c1-14-8(13)5-6(11)3(9)2-4(10)7(5)12/h2H,12H2,1H3
InChIKeyZIFWMHAORYYONS-UHFFFAOYSA-N
XLogP2.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2-amino-5-bromo-3-chloro-6-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

methyl 2-amino-5-bromo-4-fluoropyridine-3-carboxylate
CID 130140440
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
CID 171788019
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
2-amino-6-bromo-3-chloro-4-methoxycarbonylbenzoic acid
CID 115356891
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate
CID 169359081
methyl 2-amino-6-fluoro-5-methoxy-3-methylbenzoate
CID 102741920
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 12045796
methyl 3-amino-2,6-dichloro-4-methylbenzoate
CID 58277770
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate (CID 130486593) is methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate is COC(=O)c1c(N)c(Cl)cc(Br)c1F.
What is the InChIKey of methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate?
The InChIKey is ZIFWMHAORYYONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFNO2/c1-14-8(13)5-6(11)3(9)2-4(10)7(5)12/h2H,12H2,1H3.
What are the key properties of methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate?
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate has a molecular weight of 282.50 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate is sourced from PubChem (CID 130486593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).