(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide

C14H10ClF3N4O — CID 108859188

IUPAC(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3N4O/c15-12-3-2-10(6-11(12)14(16,17)18)22-13(23)9(7-20)8-21-5-1-4-19/h2-3,6,8,21H,1,5H2,(H,22,23)/b9-8-
InChIKeyRKEMDQFTBVHXDO-HJWRWDBZSA-N
MW342.71 g/mol
LogP3.21
Rot. Bonds5

About (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide

(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide (PubChem CID 108859188) has the molecular formula C14H10ClF3N4O and a molecular weight of 342.71 g/mol. Its IUPAC name is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
PubChem CID108859188
Molecular FormulaC14H10ClF3N4O
Molecular Weight342.71 g/mol
Exact Mass342.05
IUPAC Name(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10ClF3N4O/c15-12-3-2-10(6-11(12)14(16,17)18)22-13(23)9(7-20)8-21-5-1-4-19/h2-3,6,8,21H,1,5H2,(H,22,23)/b9-8-
InChIKeyRKEMDQFTBVHXDO-HJWRWDBZSA-N
XLogP3.21
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 53.21
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-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859176
(Z)-3-[2-(2-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859168
ethyl 3-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]propanoate
CID 108859150
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108858865
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859174
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108859115
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108858832
(Z)-3-(3-chloroanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108858948
4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108859073

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide (CID 108859188) is (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide is N#CCCN/C=C(/C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide?
The InChIKey is RKEMDQFTBVHXDO-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H10ClF3N4O/c15-12-3-2-10(6-11(12)14(16,17)18)22-13(23)9(7-20)8-21-5-1-4-19/h2-3,6,8,21H,1,5H2,(H,22,23)/b9-8-.
What are the key properties of (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide?
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide has a molecular weight of 342.71 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(2-cyanoethylamino)prop-2-enamide is sourced from PubChem (CID 108859188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).