(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C14H11F3N4O — CID 108823121

IUPAC(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)11-4-1-2-5-12(11)21-13(22)10(8-19)9-20-7-3-6-18/h1-2,4-5,9,20H,3,7H2,(H,21,22)/b10-9-
InChIKeyWFLJKHHDDJUPDM-KTKRTIGZSA-N
MW308.26 g/mol
LogP2.55
Rot. Bonds5

About (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108823121) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108823121
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N4O/c15-14(16,17)11-4-1-2-5-12(11)21-13(22)10(8-19)9-20-7-3-6-18/h1-2,4-5,9,20H,3,7H2,(H,21,22)/b10-9-
InChIKeyWFLJKHHDDJUPDM-KTKRTIGZSA-N
XLogP2.55
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823110
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
CID 108823129
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823090
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
CID 108859188
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822996
2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]benzamide
CID 108822992
(Z)-2-cyano-3-(4-iodoanilino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823040
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822998
(Z)-2-cyano-3-(cycloheptylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823015
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822853

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108823121) is (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is N#CCCN/C=C(/C#N)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is WFLJKHHDDJUPDM-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H11F3N4O/c15-14(16,17)11-4-1-2-5-12(11)21-13(22)10(8-19)9-20-7-3-6-18/h1-2,4-5,9,20H,3,7H2,(H,21,22)/b10-9-.
What are the key properties of (Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 308.26 g/mol, XLogP of 2.55, 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-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108823121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).