methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate

C10H15F2NO2 — CID 148530290

IUPACmethyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate
SMILESCC/C(C)=C/C(=C\NC(F)F)C(=O)OC
InChIInChI=1S/C10H15F2NO2/c1-4-7(2)5-8(9(14)15-3)6-13-10(11)12/h5-6,10,13H,4H2,1-3H3/b7-5+,8-6+
InChIKeyMQDNJIJYYCMWQV-KQQUZDAGSA-N
MW219.23 g/mol
LogP2.21
Rot. Bonds5

About methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate

methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate (PubChem CID 148530290) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate
PubChem CID148530290
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Namemethyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate
SMILESCC/C(C)=C/C(=C\NC(F)F)C(=O)OC
InChIInChI=1S/C10H15F2NO2/c1-4-7(2)5-8(9(14)15-3)6-13-10(11)12/h5-6,10,13H,4H2,1-3H3/b7-5+,8-6+
InChIKeyMQDNJIJYYCMWQV-KQQUZDAGSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate?
The IUPAC name of methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate (CID 148530290) is methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate.
What is the SMILES notation for methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate?
The canonical SMILES for methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate is CC/C(C)=C/C(=C\NC(F)F)C(=O)OC.
What is the InChIKey of methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate?
The InChIKey is MQDNJIJYYCMWQV-KQQUZDAGSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-4-7(2)5-8(9(14)15-3)6-13-10(11)12/h5-6,10,13H,4H2,1-3H3/b7-5+,8-6+.
What are the key properties of methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate?
methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate has a molecular weight of 219.23 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-2-[(difluoromethylamino)methylidene]-4-methylhex-3-enoate is sourced from PubChem (CID 148530290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).