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

C15H16F3N3O2 — CID 108822948

IUPAC(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F)CCO
InChIInChI=1S/C15H16F3N3O2/c1-2-21(7-8-22)10-11(9-19)14(23)20-13-6-4-3-5-12(13)15(16,17)18/h3-6,10,22H,2,7-8H2,1H3,(H,20,23)/b11-10-
InChIKeyFADQSKSGBJAPHH-KHPPLWFESA-N
MW327.31 g/mol
LogP2.37
Rot. Bonds6

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

(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108822948) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108822948
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F)CCO
InChIInChI=1S/C15H16F3N3O2/c1-2-21(7-8-22)10-11(9-19)14(23)20-13-6-4-3-5-12(13)15(16,17)18/h3-6,10,22H,2,7-8H2,1H3,(H,20,23)/b11-10-
InChIKeyFADQSKSGBJAPHH-KHPPLWFESA-N
XLogP2.37
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.37
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-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822964
butyl 2-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]benzoate
CID 108856033
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853049
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(Z)-2-cyano-3-(dipropylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821492
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
(Z)-3-[benzyl(2-hydroxyethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824426
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(Z)-2-cyano-3-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 51167138
(Z)-2-cyano-3-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005743
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108822948) is (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F)CCO.
What is the InChIKey of (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is FADQSKSGBJAPHH-KHPPLWFESA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-2-21(7-8-22)10-11(9-19)14(23)20-13-6-4-3-5-12(13)15(16,17)18/h3-6,10,22H,2,7-8H2,1H3,(H,20,23)/b11-10-.
What are the key properties of (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 327.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108822948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).