methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride

C8H8BrClFNO2 — CID 91647667

IUPACmethyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(F)c(Br)cc1N.Cl
InChIInChI=1S/C8H7BrFNO2.ClH/c1-13-8(12)4-2-6(10)5(9)3-7(4)11;/h2-3H,11H2,1H3;1H
InChIKeyNKAAVNNPIUVHSE-UHFFFAOYSA-N
MW284.51 g/mol
LogP2.38
Rot. Bonds1

About methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride

methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride (PubChem CID 91647667) has the molecular formula C8H8BrClFNO2 and a molecular weight of 284.51 g/mol. Its IUPAC name is methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
PubChem CID91647667
Molecular FormulaC8H8BrClFNO2
Molecular Weight284.51 g/mol
Exact Mass282.94
IUPAC Namemethyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1cc(F)c(Br)cc1N.Cl
InChIInChI=1S/C8H7BrFNO2.ClH/c1-13-8(12)4-2-6(10)5(9)3-7(4)11;/h2-3H,11H2,1H3;1H
InChIKeyNKAAVNNPIUVHSE-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
2-amino-4-bromo-N-ethyl-5-fluorobenzamide
CID 130515983
pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate
CID 114278221
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
CID 63421963
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride (CID 91647667) is methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride is COC(=O)c1cc(F)c(Br)cc1N.Cl.
What is the InChIKey of methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride?
The InChIKey is NKAAVNNPIUVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2.ClH/c1-13-8(12)4-2-6(10)5(9)3-7(4)11;/h2-3H,11H2,1H3;1H.
What are the key properties of methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride?
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride has a molecular weight of 284.51 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride is sourced from PubChem (CID 91647667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).