2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate

C11H13BrFNO2 — CID 175637728

IUPAC2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
SMILESCC(C)COC(=O)c1ccc(Br)c(F)c1N
InChIInChI=1S/C11H13BrFNO2/c1-6(2)5-16-11(15)7-3-4-8(12)9(13)10(7)14/h3-4,6H,5,14H2,1-2H3
InChIKeyQOCVWTKMGKYTFP-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.98
Rot. Bonds3

About 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate

2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate (PubChem CID 175637728) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
PubChem CID175637728
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
SMILESCC(C)COC(=O)c1ccc(Br)c(F)c1N
InChIInChI=1S/C11H13BrFNO2/c1-6(2)5-16-11(15)7-3-4-8(12)9(13)10(7)14/h3-4,6H,5,14H2,1-2H3
InChIKeyQOCVWTKMGKYTFP-UHFFFAOYSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.98
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-amino-4-bromo-3-fluorobenzoate
CID 118513566
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
2-methylpropyl 3-bromo-6-fluoropyridine-2-carboxylate
CID 167520654
tetrakis(2-methylpropyl) perylene-3,4,9,10-tetracarboxylate
CID 123503031
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290
2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
CID 106448117
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
CID 101384332
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate?
The IUPAC name of 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate (CID 175637728) is 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate.
What is the SMILES notation for 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate?
The canonical SMILES for 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate is CC(C)COC(=O)c1ccc(Br)c(F)c1N.
What is the InChIKey of 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate?
The InChIKey is QOCVWTKMGKYTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-6(2)5-16-11(15)7-3-4-8(12)9(13)10(7)14/h3-4,6H,5,14H2,1-2H3.
What are the key properties of 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate?
2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate has a molecular weight of 290.13 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate is sourced from PubChem (CID 175637728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).