methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate

C13H15ClF3NO2 — CID 79629134

IUPACmethyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,11(19)20-3)7-18-10-8(13(15,16)17)5-4-6-9(10)14/h4-6,18H,7H2,1-3H3
InChIKeyCZBZSHOYEBWXJE-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.97
Rot. Bonds4

About methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate

methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate (PubChem CID 79629134) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
PubChem CID79629134
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Namemethyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,11(19)20-3)7-18-10-8(13(15,16)17)5-4-6-9(10)14/h4-6,18H,7H2,1-3H3
InChIKeyCZBZSHOYEBWXJE-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate (CID 79629134) is methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
The InChIKey is CZBZSHOYEBWXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-12(2,11(19)20-3)7-18-10-8(13(15,16)17)5-4-6-9(10)14/h4-6,18H,7H2,1-3H3.
What are the key properties of methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate?
methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate has a molecular weight of 309.72 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79629134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).