methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate

C14H12BrFN2O2 — CID 61305796

IUPACmethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(Br)cc2F)c(N)c1
InChIInChI=1S/C14H12BrFN2O2/c1-20-14(19)8-2-4-13(11(17)6-8)18-12-5-3-9(15)7-10(12)16/h2-7,18H,17H2,1H3
InChIKeyRWFCWKHXWLNGRX-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.70
Rot. Bonds3

About methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate

methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate (PubChem CID 61305796) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
PubChem CID61305796
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Namemethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(Br)cc2F)c(N)c1
InChIInChI=1S/C14H12BrFN2O2/c1-20-14(19)8-2-4-13(11(17)6-8)18-12-5-3-9(15)7-10(12)16/h2-7,18H,17H2,1H3
InChIKeyRWFCWKHXWLNGRX-UHFFFAOYSA-N
XLogP3.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.70
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

ethyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305981
methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
methyl 3-amino-4-(4-phenoxyanilino)benzoate
CID 100629896
methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
CID 107586479
methyl 4-(carbamoylamino)-3-fluorobenzoate
CID 142338466
methyl 2-(4-bromo-2-fluoroanilino)-6-oxo-1H-pyridine-3-carboxylate
CID 66674125
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
The IUPAC name of methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate (CID 61305796) is methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate is COC(=O)c1ccc(Nc2ccc(Br)cc2F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
The InChIKey is RWFCWKHXWLNGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-20-14(19)8-2-4-13(11(17)6-8)18-12-5-3-9(15)7-10(12)16/h2-7,18H,17H2,1H3.
What are the key properties of methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate?
methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate has a molecular weight of 339.16 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate is sourced from PubChem (CID 61305796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).