butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate

C13H17BrFNO2 — CID 107591851

IUPACbutyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
SMILESCCCCOC(=O)CNc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H17BrFNO2/c1-3-4-5-18-13(17)8-16-12-7-10(14)11(15)6-9(12)2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyKICNRVMWYWFZMR-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.65
Rot. Bonds6

About butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate

butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate (PubChem CID 107591851) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate.

Molecular Properties

Compound Namebutyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
PubChem CID107591851
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Namebutyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
SMILESCCCCOC(=O)CNc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H17BrFNO2/c1-3-4-5-18-13(17)8-16-12-7-10(14)11(15)6-9(12)2/h6-7,16H,3-5,8H2,1-2H3
InChIKeyKICNRVMWYWFZMR-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302
butyl 2-(2,6-dibromo-4-methylanilino)acetate
CID 60823263
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
2-(5-bromo-4-fluoro-2-methylanilino)-N-(methylcarbamoyl)acetamide
CID 99831900
2-(5-bromo-4-fluoro-2-methylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 103238726
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
butyl 2-(3,4-difluoroanilino)acetate
CID 54917881
butyl 2-(4-fluoro-2-methoxyanilino)acetate
CID 54968572
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
butyl 2-(2,6-dibromoanilino)acetate
CID 107598810

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate?
The IUPAC name of butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate (CID 107591851) is butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate.
What is the SMILES notation for butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate?
The canonical SMILES for butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate is CCCCOC(=O)CNc1cc(Br)c(F)cc1C.
What is the InChIKey of butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate?
The InChIKey is KICNRVMWYWFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-3-4-5-18-13(17)8-16-12-7-10(14)11(15)6-9(12)2/h6-7,16H,3-5,8H2,1-2H3.
What are the key properties of butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate?
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate has a molecular weight of 318.19 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate is sourced from PubChem (CID 107591851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).