2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C13H11F3N2O2 — CID 67899653

IUPAC2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C)C(=O)C(C#N)=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-18(2)12(20)9(7-17)11(19)8-5-3-4-6-10(8)13(14,15)16/h3-6,19H,1-2H3
InChIKeyAUJXPRBDLQKSOO-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.59
Rot. Bonds2

About 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67899653) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67899653
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C)C(=O)C(C#N)=C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-18(2)12(20)9(7-17)11(19)8-5-3-4-6-10(8)13(14,15)16/h3-6,19H,1-2H3
InChIKeyAUJXPRBDLQKSOO-UHFFFAOYSA-N
XLogP2.59
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide
CID 54716790
(Z)-2-(4-butyl-N-methylanilino)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 142139412
1-cyanoethenyl 2-(trifluoromethyl)benzoate
CID 154449158
3-hydroxy-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 172704714
methyl 2-(trifluoromethyl)benzoate
CID 2775578
2-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 117266986
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
potassium 2-(trifluoromethyl)benzoate
CID 162538888
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
3-hydroxy-2-(2-phenyl-1,3-thiazol-5-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 141428930
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 67899653) is 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is CN(C)C(=O)C(C#N)=C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AUJXPRBDLQKSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-18(2)12(20)9(7-17)11(19)8-5-3-4-6-10(8)13(14,15)16/h3-6,19H,1-2H3.
What are the key properties of 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 284.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-N,N-dimethyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67899653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).