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

C15H16F3N3O — CID 108826165

IUPAC(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC(C)N/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O/c1-3-10(2)20-9-11(8-19)14(22)21-13-6-4-5-12(7-13)15(16,17)18/h4-7,9-10,20H,3H2,1-2H3,(H,21,22)/b11-9-
InChIKeyNHXBLQQRSYZQKY-LUAWRHEFSA-N
MW311.31 g/mol
LogP3.44
Rot. Bonds5

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

(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826165) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826165
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCC(C)N/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O/c1-3-10(2)20-9-11(8-19)14(22)21-13-6-4-5-12(7-13)15(16,17)18/h4-7,9-10,20H,3H2,1-2H3,(H,21,22)/b11-9-
InChIKeyNHXBLQQRSYZQKY-LUAWRHEFSA-N
XLogP3.44
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826165) is (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCC(C)N/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NHXBLQQRSYZQKY-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H16F3N3O/c1-3-10(2)20-9-11(8-19)14(22)21-13-6-4-5-12(7-13)15(16,17)18/h4-7,9-10,20H,3H2,1-2H3,(H,21,22)/b11-9-.
What are the key properties of (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 311.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).