methyl 2-(2-bromo-6-fluoroanilino)butanoate

C11H13BrFNO2 — CID 107598578

IUPACmethyl 2-(2-bromo-6-fluoroanilino)butanoate
SMILESCCC(Nc1c(F)cccc1Br)C(=O)OC
InChIInChI=1S/C11H13BrFNO2/c1-3-9(11(15)16-2)14-10-7(12)5-4-6-8(10)13/h4-6,9,14H,3H2,1-2H3
InChIKeyAXMHWKYWVCVLBS-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.95
Rot. Bonds4

About methyl 2-(2-bromo-6-fluoroanilino)butanoate

methyl 2-(2-bromo-6-fluoroanilino)butanoate (PubChem CID 107598578) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is methyl 2-(2-bromo-6-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-6-fluoroanilino)butanoate
PubChem CID107598578
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Namemethyl 2-(2-bromo-6-fluoroanilino)butanoate
SMILESCCC(Nc1c(F)cccc1Br)C(=O)OC
InChIInChI=1S/C11H13BrFNO2/c1-3-9(11(15)16-2)14-10-7(12)5-4-6-8(10)13/h4-6,9,14H,3H2,1-2H3
InChIKeyAXMHWKYWVCVLBS-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(2-bromo-6-fluoroanilino)butanoate 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-(3-fluoro-2-methylanilino)butanoate
CID 79118150
methyl 2-[3-bromo-2-(methoxymethyl)anilino]butanoate
CID 113292588
2-(2,6-dibromoanilino)butanoic acid
CID 107597732
2-amino-N-(2-bromo-6-fluorophenyl)butanamide
CID 107599827
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
2-(2-bromo-6-fluoroanilino)-N,N-dimethylpropanamide
CID 107599321
tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate
CID 107599303
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
2-bromo-6-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 107598084
2-bromo-6-fluoro-N-propan-2-ylaniline
CID 103747956
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-6-fluoroanilino)butanoate?
The IUPAC name of methyl 2-(2-bromo-6-fluoroanilino)butanoate (CID 107598578) is methyl 2-(2-bromo-6-fluoroanilino)butanoate.
What is the SMILES notation for methyl 2-(2-bromo-6-fluoroanilino)butanoate?
The canonical SMILES for methyl 2-(2-bromo-6-fluoroanilino)butanoate is CCC(Nc1c(F)cccc1Br)C(=O)OC.
What is the InChIKey of methyl 2-(2-bromo-6-fluoroanilino)butanoate?
The InChIKey is AXMHWKYWVCVLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-3-9(11(15)16-2)14-10-7(12)5-4-6-8(10)13/h4-6,9,14H,3H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-6-fluoroanilino)butanoate?
methyl 2-(2-bromo-6-fluoroanilino)butanoate has a molecular weight of 290.13 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-6-fluoroanilino)butanoate is sourced from PubChem (CID 107598578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).