(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide

C14H14F3N3O — CID 108837944

IUPAC(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
SMILESCC(C)(C)NC(=O)/C(C#N)=C\Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H14F3N3O/c1-14(2,3)20-13(21)8(6-18)7-19-10-5-4-9(15)11(16)12(10)17/h4-5,7,19H,1-3H3,(H,20,21)/b8-7-
InChIKeyRZPUXMNODZXMAE-FPLPWBNLSA-N
MW297.28 g/mol
LogP2.84
Rot. Bonds3

About (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide

(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide (PubChem CID 108837944) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
PubChem CID108837944
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
SMILESCC(C)(C)NC(=O)/C(C#N)=C\Nc1ccc(F)c(F)c1F
InChIInChI=1S/C14H14F3N3O/c1-14(2,3)20-13(21)8(6-18)7-19-10-5-4-9(15)11(16)12(10)17/h4-5,7,19H,1-3H3,(H,20,21)/b8-7-
InChIKeyRZPUXMNODZXMAE-FPLPWBNLSA-N
XLogP2.84
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108824561
N'-tert-butyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108506939
(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108837910
(Z)-N-tert-butyl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108837878
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108815253
(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
CID 108837655
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108820088
(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108837727
(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide
CID 108837804

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide (CID 108837944) is (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide is CC(C)(C)NC(=O)/C(C#N)=C\Nc1ccc(F)c(F)c1F.
What is the InChIKey of (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide?
The InChIKey is RZPUXMNODZXMAE-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-14(2,3)20-13(21)8(6-18)7-19-10-5-4-9(15)11(16)12(10)17/h4-5,7,19H,1-3H3,(H,20,21)/b8-7-.
What are the key properties of (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide?
(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide has a molecular weight of 297.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide is sourced from PubChem (CID 108837944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).