methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate

C13H16BrF2NO2 — CID 107613431

IUPACmethyl 2-(4-bromo-2,5-difluoroanilino)hexanoate
SMILESCCCCC(Nc1cc(F)c(Br)cc1F)C(=O)OC
InChIInChI=1S/C13H16BrF2NO2/c1-3-4-5-11(13(18)19-2)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,17H,3-5H2,1-2H3
InChIKeyQPSQBCLKAKBTHJ-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.87
Rot. Bonds6

About methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate

methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate (PubChem CID 107613431) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2,5-difluoroanilino)hexanoate
PubChem CID107613431
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Namemethyl 2-(4-bromo-2,5-difluoroanilino)hexanoate
SMILESCCCCC(Nc1cc(F)c(Br)cc1F)C(=O)OC
InChIInChI=1S/C13H16BrF2NO2/c1-3-4-5-11(13(18)19-2)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,17H,3-5H2,1-2H3
InChIKeyQPSQBCLKAKBTHJ-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate 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-bromophenyl)amino]propanoate
CID 5014346
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
methyl N-(4-bromophenyl)glycinate
CID 974071
Diethyl[(4-bromophenyl)amino]propanedioate
CID 246650
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088
2-(4-Bromo-2-fluoroanilino)-3-methylbutanoic acid
CID 20482763
Methyl 3-(4-bromo-2-fluoroanilino)propanoate
CID 43365372
N-(4-bromo-2-fluorophenyl)valine
CID 53711733
methyl (2S)-2-(3,4-difluoroanilino)non-8-enoate
CID 57924466
methyl (2S)-2-(3,5-difluoroanilino)non-8-enoate
CID 57924964
Tert-butyl 2-(4-bromo-2-fluoroanilino)acetate
CID 60679377
Ethyl 2-(4-bromo-3-fluoro-anilino)acetate
CID 65435733

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate?
The IUPAC name of methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate (CID 107613431) is methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate.
What is the SMILES notation for methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate?
The canonical SMILES for methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate is CCCCC(Nc1cc(F)c(Br)cc1F)C(=O)OC.
What is the InChIKey of methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate?
The InChIKey is QPSQBCLKAKBTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-3-4-5-11(13(18)19-2)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,17H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate?
methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate has a molecular weight of 336.18 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2,5-difluoroanilino)hexanoate is sourced from PubChem (CID 107613431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).