methyl 3-(5-bromo-2-fluoroanilino)butanoate

C11H13BrFNO2 — CID 43555616

IUPACmethyl 3-(5-bromo-2-fluoroanilino)butanoate
SMILESCOC(=O)CC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO2/c1-7(5-11(15)16-2)14-10-6-8(12)3-4-9(10)13/h3-4,6-7,14H,5H2,1-2H3
InChIKeyWCBQKVIPTHNVRL-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.95
Rot. Bonds4

About methyl 3-(5-bromo-2-fluoroanilino)butanoate

methyl 3-(5-bromo-2-fluoroanilino)butanoate (PubChem CID 43555616) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is methyl 3-(5-bromo-2-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2-fluoroanilino)butanoate
PubChem CID43555616
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Namemethyl 3-(5-bromo-2-fluoroanilino)butanoate
SMILESCOC(=O)CC(C)Nc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFNO2/c1-7(5-11(15)16-2)14-10-6-8(12)3-4-9(10)13/h3-4,6-7,14H,5H2,1-2H3
InChIKeyWCBQKVIPTHNVRL-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 3-(5-bromo-2-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

3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
CID 150106289
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl 3-(4-fluoro-2-iodoanilino)butanoate
CID 79768929
5-bromo-2-fluoro-N-heptan-2-ylaniline
CID 43555241
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373
5-bromo-2-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43777522
methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate
CID 115188007

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2-fluoroanilino)butanoate?
The IUPAC name of methyl 3-(5-bromo-2-fluoroanilino)butanoate (CID 43555616) is methyl 3-(5-bromo-2-fluoroanilino)butanoate.
What is the SMILES notation for methyl 3-(5-bromo-2-fluoroanilino)butanoate?
The canonical SMILES for methyl 3-(5-bromo-2-fluoroanilino)butanoate is COC(=O)CC(C)Nc1cc(Br)ccc1F.
What is the InChIKey of methyl 3-(5-bromo-2-fluoroanilino)butanoate?
The InChIKey is WCBQKVIPTHNVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-7(5-11(15)16-2)14-10-6-8(12)3-4-9(10)13/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of methyl 3-(5-bromo-2-fluoroanilino)butanoate?
methyl 3-(5-bromo-2-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 3-(5-bromo-2-fluoroanilino)butanoate is sourced from PubChem (CID 43555616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).