methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate

C11H11ClF3NO2 — CID 106523315

IUPACmethyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c1-10(9(17)18-2,11(13,14)15)16-8-5-3-4-7(12)6-8/h3-6,16H,1-2H3
InChIKeyDWSZKWPPMPHVEU-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.25
Rot. Bonds3

About methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate

methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 106523315) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate
PubChem CID106523315
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Namemethyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(Nc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO2/c1-10(9(17)18-2,11(13,14)15)16-8-5-3-4-7(12)6-8/h3-6,16H,1-2H3
InChIKeyDWSZKWPPMPHVEU-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
methyl 2-(3-chloroanilino)-2-phenylpropanoate
CID 60991426
methyl 2-(3-chloroanilino)-2-cyclohexylpropanoate
CID 63524098
methyl 2-(2-bromophenyl)-2-(3-chloroanilino)propanoate
CID 60990617
methyl N-(3-chlorophenyl)carbamate
CID 16529
methyl 2-(3-chlorophenyl)-2-fluoro-2-phenylacetate
CID 165389116
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide
CID 66180621
methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817861
2-anilino-3,3,3-trifluoro-2-methylpropanoic acid
CID 106523306
N-(3-chlorophenyl)-2,2-bis(trifluoromethyl)butanamide
CID 3326093
2-(3-chloroanilino)-2-(4-chlorophenyl)propanamide
CID 60996711

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate (CID 106523315) is methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate is COC(=O)C(C)(Nc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is DWSZKWPPMPHVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-10(9(17)18-2,11(13,14)15)16-8-5-3-4-7(12)6-8/h3-6,16H,1-2H3.
What are the key properties of methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate?
methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 281.66 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloroanilino)-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 106523315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).