ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate

C13H17BrFNO2 — CID 107591791

IUPACethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H17BrFNO2/c1-4-18-13(17)9(3)7-16-12-6-10(14)11(15)5-8(12)2/h5-6,9,16H,4,7H2,1-3H3
InChIKeyLNSDUEOPTDKBIO-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.51
Rot. Bonds5

About ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate

ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate (PubChem CID 107591791) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
PubChem CID107591791
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nameethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1cc(Br)c(F)cc1C
InChIInChI=1S/C13H17BrFNO2/c1-4-18-13(17)9(3)7-16-12-6-10(14)11(15)5-8(12)2/h5-6,9,16H,4,7H2,1-3H3
InChIKeyLNSDUEOPTDKBIO-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
CID 107592911
1-(5-bromo-4-fluoro-2-methylanilino)-3-ethoxypropan-2-ol
CID 107591894
5-bromo-4-fluoro-N-(2-methoxypropyl)-2-methylaniline
CID 107592069
5-bromo-N-(2-ethylbutyl)-4-fluoro-2-methylaniline
CID 107591186
butyl 2-(5-bromo-4-fluoro-2-methylanilino)acetate
CID 107591851
ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
CID 107593469
ethyl 2-[2-(5-bromo-4-fluoro-2-methylanilino)ethoxy]acetate
CID 107592905
2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
CID 103267499
1-(5-bromo-4-fluoro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 107592126
1-(5-bromo-4-fluoro-2-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 107591853
2-(5-bromo-4-fluoro-2-methylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 103238726
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate?
The IUPAC name of ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate (CID 107591791) is ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate is CCOC(=O)C(C)CNc1cc(Br)c(F)cc1C.
What is the InChIKey of ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate?
The InChIKey is LNSDUEOPTDKBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-4-18-13(17)9(3)7-16-12-6-10(14)11(15)5-8(12)2/h5-6,9,16H,4,7H2,1-3H3.
What are the key properties of ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate?
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate has a molecular weight of 318.19 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate is sourced from PubChem (CID 107591791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).