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

C21H20F3N3O — CID 108826421

IUPAC(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O/c1-3-14(2)18-9-4-5-10-19(18)26-13-15(12-25)20(28)27-17-8-6-7-16(11-17)21(22,23)24/h4-11,13-14,26H,3H2,1-2H3,(H,27,28)/b15-13-
InChIKeyJHLUZJFXHSSSIT-SQFISAMPSA-N
MW387.41 g/mol
LogP5.68
Rot. Bonds6

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

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826421) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826421
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O/c1-3-14(2)18-9-4-5-10-19(18)26-13-15(12-25)20(28)27-17-8-6-7-16(11-17)21(22,23)24/h4-11,13-14,26H,3H2,1-2H3,(H,27,28)/b15-13-
InChIKeyJHLUZJFXHSSSIT-SQFISAMPSA-N
XLogP5.68
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857644
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826228
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826367
N'-(2-butan-2-ylphenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108532679
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-2-cyano-3-(dipropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826338
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826164
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833483

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826421) is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JHLUZJFXHSSSIT-SQFISAMPSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-3-14(2)18-9-4-5-10-19(18)26-13-15(12-25)20(28)27-17-8-6-7-16(11-17)21(22,23)24/h4-11,13-14,26H,3H2,1-2H3,(H,27,28)/b15-13-.
What are the key properties of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 387.41 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).