methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate

C12H15BrClNO2 — CID 79624436

IUPACmethyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-12(2,11(16)17-3)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,7H2,1-3H3
InChIKeyTYCWSCZJXVJSOG-UHFFFAOYSA-N
MW320.61 g/mol
LogP3.71
Rot. Bonds4

About methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate

methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate (PubChem CID 79624436) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
PubChem CID79624436
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Namemethyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO2/c1-12(2,11(16)17-3)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,7H2,1-3H3
InChIKeyTYCWSCZJXVJSOG-UHFFFAOYSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
CID 79623625
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
3-[(4-bromo-2-chloroanilino)methyl]pentan-3-ol
CID 114492781
4-bromo-2-chloro-N-(2,2,2-trifluoroethyl)aniline
CID 43347377
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
CID 79623311
N-(4-bromo-2-chlorophenyl)-2-tert-butylsulfanylacetamide
CID 78780727
methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
CID 115233608
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
CID 112683071
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate (CID 79624436) is methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate?
The InChIKey is TYCWSCZJXVJSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-12(2,11(16)17-3)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,7H2,1-3H3.
What are the key properties of methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate?
methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate has a molecular weight of 320.61 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79624436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).