(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C14H14F3N3O2 — CID 108822964

IUPAC(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F)CCO
InChIInChI=1S/C14H14F3N3O2/c1-20(6-7-21)9-10(8-18)13(22)19-12-5-3-2-4-11(12)14(15,16)17/h2-5,9,21H,6-7H2,1H3,(H,19,22)/b10-9-
InChIKeyUWMXATAGPIEPQT-KTKRTIGZSA-N
MW313.28 g/mol
LogP1.98
Rot. Bonds5

About (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108822964) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108822964
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F)CCO
InChIInChI=1S/C14H14F3N3O2/c1-20(6-7-21)9-10(8-18)13(22)19-12-5-3-2-4-11(12)14(15,16)17/h2-5,9,21H,6-7H2,1H3,(H,19,22)/b10-9-
InChIKeyUWMXATAGPIEPQT-KTKRTIGZSA-N
XLogP1.98
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822948
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108859031
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108850091
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
(Z)-2-cyano-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108822964) is (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is CN(/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F)CCO.
What is the InChIKey of (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UWMXATAGPIEPQT-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-20(6-7-21)9-10(8-18)13(22)19-12-5-3-2-4-11(12)14(15,16)17/h2-5,9,21H,6-7H2,1H3,(H,19,22)/b10-9-.
What are the key properties of (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 313.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108822964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).