(E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide

C9H14F2N2O — CID 171493202

IUPAC(E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide
SMILES[H]/N=C(CC)/C(C)=C(\C(N)=O)C(C)(F)F
InChIInChI=1S/C9H14F2N2O/c1-4-6(12)5(2)7(8(13)14)9(3,10)11/h12H,4H2,1-3H3,(H2,13,14)/b7-5+,12-6+
InChIKeyVRNJSNFFUIWOMK-YTEPGLGFSA-N
MW204.22 g/mol
LogP1.87
Rot. Bonds4

About (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide

(E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide (PubChem CID 171493202) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide.

Molecular Properties

Compound Name(E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide
PubChem CID171493202
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name(E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide
SMILES[H]/N=C(CC)/C(C)=C(\C(N)=O)C(C)(F)F
InChIInChI=1S/C9H14F2N2O/c1-4-6(12)5(2)7(8(13)14)9(3,10)11/h12H,4H2,1-3H3,(H2,13,14)/b7-5+,12-6+
InChIKeyVRNJSNFFUIWOMK-YTEPGLGFSA-N
XLogP1.87
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide?
The IUPAC name of (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide (CID 171493202) is (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide.
What is the SMILES notation for (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide?
The canonical SMILES for (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide is [H]/N=C(CC)/C(C)=C(\C(N)=O)C(C)(F)F.
What is the InChIKey of (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide?
The InChIKey is VRNJSNFFUIWOMK-YTEPGLGFSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-4-6(12)5(2)7(8(13)14)9(3,10)11/h12H,4H2,1-3H3,(H2,13,14)/b7-5+,12-6+.
What are the key properties of (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide?
(E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide has a molecular weight of 204.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,1-difluoroethyl)-4-imino-3-methylhex-2-enamide is sourced from PubChem (CID 171493202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).