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

C15H14BrFN2O2 — CID 63421963

IUPACmethyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Nc2ccc(C)cc2Br)c(F)cc1N
InChIInChI=1S/C15H14BrFN2O2/c1-8-3-4-13(10(16)5-8)19-14-6-9(15(20)21-2)12(18)7-11(14)17/h3-7,19H,18H2,1-2H3
InChIKeyUQLIXYQIPJPRIW-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.01
Rot. Bonds3

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

methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate (PubChem CID 63421963) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
PubChem CID63421963
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Namemethyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Nc2ccc(C)cc2Br)c(F)cc1N
InChIInChI=1S/C15H14BrFN2O2/c1-8-3-4-13(10(16)5-8)19-14-6-9(15(20)21-2)12(18)7-11(14)17/h3-7,19H,18H2,1-2H3
InChIKeyUQLIXYQIPJPRIW-UHFFFAOYSA-N
XLogP4.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029
methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
CID 63422352
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620
methyl 2-amino-5-(3,5-dichloroanilino)-4-fluorobenzoate
CID 63425376
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
CID 107793023
methyl 2-amino-5-(2,4-dimethylanilino)benzoate
CID 61306539
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
CID 102854793
methyl 5-amino-2-(2-bromo-4-chloroanilino)benzoate
CID 81274517
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-bromo-5-methylbenzoate
CID 15110996

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate (CID 63421963) is methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate is COC(=O)c1cc(Nc2ccc(C)cc2Br)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate?
The InChIKey is UQLIXYQIPJPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-8-3-4-13(10(16)5-8)19-14-6-9(15(20)21-2)12(18)7-11(14)17/h3-7,19H,18H2,1-2H3.
What are the key properties of methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate?
methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate has a molecular weight of 353.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate is sourced from PubChem (CID 63421963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).