methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate

C12H14Cl3NO2 — CID 79623311

IUPACmethyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl3NO2/c1-12(2,11(17)18-3)6-16-10-8(14)4-7(13)5-9(10)15/h4-5,16H,6H2,1-3H3
InChIKeyIDSAXCDURNQBCL-UHFFFAOYSA-N
MW310.61 g/mol
LogP4.26
Rot. Bonds4

About methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate

methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate (PubChem CID 79623311) has the molecular formula C12H14Cl3NO2 and a molecular weight of 310.61 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
PubChem CID79623311
Molecular FormulaC12H14Cl3NO2
Molecular Weight310.61 g/mol
Exact Mass309.01
IUPAC Namemethyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
SMILESCOC(=O)C(C)(C)CNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl3NO2/c1-12(2,11(17)18-3)6-16-10-8(14)4-7(13)5-9(10)15/h4-5,16H,6H2,1-3H3
InChIKeyIDSAXCDURNQBCL-UHFFFAOYSA-N
XLogP4.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-methyl-3-(2,4,6-trichloroanilino)propanoic acid
CID 104643883
2,4,6-trichloro-N-(2,2-dimethylpropyl)aniline
CID 63425253
methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 79629134
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
CID 79624436
methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
CID 79623625
3-[(2,4,6-trichloroanilino)methyl]pentan-3-ol
CID 114492766
3-chloro-2,2-dimethyl-N-(2,4,6-trichlorophenyl)propanamide
CID 63679954
methyl 3-(4,6-dichloroindol-1-yl)-2,2-dimethylpropanoate
CID 103427749
2-(2,4,6-trichloroanilino)acetic acid
CID 28992701
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
CID 79623867
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate (CID 79623311) is methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate is COC(=O)C(C)(C)CNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate?
The InChIKey is IDSAXCDURNQBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO2/c1-12(2,11(17)18-3)6-16-10-8(14)4-7(13)5-9(10)15/h4-5,16H,6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate?
methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate has a molecular weight of 310.61 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate is sourced from PubChem (CID 79623311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).