methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

C12H9F3N2O3 — CID 170920019

IUPACmethyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)9(6-16)10(18)17-8-4-2-3-7(5-8)12(13,14)15/h2-5,9H,1H3,(H,17,18)
InChIKeyXRKHZHIKSQUVNS-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 170920019) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
PubChem CID170920019
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)9(6-16)10(18)17-8-4-2-3-7(5-8)12(13,14)15/h2-5,9H,1H3,(H,17,18)
InChIKeyXRKHZHIKSQUVNS-UHFFFAOYSA-N
XLogP1.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
CID 135079925
(2S)-2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 22690700
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
(2R)-2-(2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40745730
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61315924
2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 6929748

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (CID 170920019) is methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is COC(=O)C(C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is XRKHZHIKSQUVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-20-11(19)9(6-16)10(18)17-8-4-2-3-7(5-8)12(13,14)15/h2-5,9H,1H3,(H,17,18).
What are the key properties of methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 286.21 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 170920019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).