(E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide

C12H15F3N4O2 — CID 6517202

IUPAC(E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide
SMILESCC/C(CC(=O)C(F)(F)F)=N/NC(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C12H15F3N4O2/c1-4-9(5-10(20)12(13,14)15)17-18-11(21)8(6-16)7-19(2)3/h7H,4-5H2,1-3H3,(H,18,21)/b8-7+,17-9-
InChIKeyQXMRAJVGEYADSR-OIZSJBGPSA-N
MW304.27 g/mol
LogP1.36
Rot. Bonds6

About (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide

(E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide (PubChem CID 6517202) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide
PubChem CID6517202
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name(E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide
SMILESCC/C(CC(=O)C(F)(F)F)=N/NC(=O)/C(C#N)=C/N(C)C
InChIInChI=1S/C12H15F3N4O2/c1-4-9(5-10(20)12(13,14)15)17-18-11(21)8(6-16)7-19(2)3/h7H,4-5H2,1-3H3,(H,18,21)/b8-7+,17-9-
InChIKeyQXMRAJVGEYADSR-OIZSJBGPSA-N
XLogP1.36
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide (CID 6517202) is (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide is CC/C(CC(=O)C(F)(F)F)=N/NC(=O)/C(C#N)=C/N(C)C.
What is the InChIKey of (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide?
The InChIKey is QXMRAJVGEYADSR-OIZSJBGPSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-4-9(5-10(20)12(13,14)15)17-18-11(21)8(6-16)7-19(2)3/h7H,4-5H2,1-3H3,(H,18,21)/b8-7+,17-9-.
What are the key properties of (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide?
(E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide has a molecular weight of 304.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(dimethylamino)-N-[(Z)-(6,6,6-trifluoro-5-oxohexan-3-ylidene)amino]prop-2-enamide is sourced from PubChem (CID 6517202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).