methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

C13H10ClF3N2O4 — CID 4765001

IUPACmethyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O4/c1-23-11(21)12(22,13(15,16)17)5-10(20)19-8-3-2-7(6-18)9(14)4-8/h2-4,22H,5H2,1H3,(H,19,20)
InChIKeyXLKPIHLQBRJVRB-UHFFFAOYSA-N
MW350.68 g/mol
LogP2.01
Rot. Bonds4

About methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate

methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 4765001) has the molecular formula C13H10ClF3N2O4 and a molecular weight of 350.68 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID4765001
Molecular FormulaC13H10ClF3N2O4
Molecular Weight350.68 g/mol
Exact Mass350.03
IUPAC Namemethyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(C#N)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N2O4/c1-23-11(21)12(22,13(15,16)17)5-10(20)19-8-3-2-7(6-18)9(14)4-8/h2-4,22H,5H2,1H3,(H,19,20)
InChIKeyXLKPIHLQBRJVRB-UHFFFAOYSA-N
XLogP2.01
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 5235209
ethyl (2S)-4-(4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 7028451
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
methyl 4-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4765003
2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate
CID 60560770
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate (CID 4765001) is methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)Nc1ccc(C#N)c(Cl)c1)C(F)(F)F.
What is the InChIKey of methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is XLKPIHLQBRJVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O4/c1-23-11(21)12(22,13(15,16)17)5-10(20)19-8-3-2-7(6-18)9(14)4-8/h2-4,22H,5H2,1H3,(H,19,20).
What are the key properties of methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate?
methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 350.68 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 4765001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).