2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide

C9H12F2N2 — CID 135170373

IUPAC2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide
SMILESC=C/C(C)=C/N=C(\N=C)C(C)(F)F
InChIInChI=1S/C9H12F2N2/c1-5-7(2)6-13-8(12-4)9(3,10)11/h5-6H,1,4H2,2-3H3/b7-6+,13-8-
InChIKeyHHGVUBVZCHEXSZ-ZLXMBHDQSA-N
MW186.20 g/mol
LogP2.83
Rot. Bonds3

About 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide

2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide (PubChem CID 135170373) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide.

Molecular Properties

Compound Name2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide
PubChem CID135170373
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide
SMILESC=C/C(C)=C/N=C(\N=C)C(C)(F)F
InChIInChI=1S/C9H12F2N2/c1-5-7(2)6-13-8(12-4)9(3,10)11/h5-6H,1,4H2,2-3H3/b7-6+,13-8-
InChIKeyHHGVUBVZCHEXSZ-ZLXMBHDQSA-N
XLogP2.83
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide
CID 88917947
ethane;prop-1-ene;2,2,2-trifluoro-N-methylidene-N'-(2-methylprop-1-enyl)ethanimidamide
CID 145136554
N'-[(E)-2,3-dimethylbut-1-enyl]-2,2,2-trifluoro-N-methylideneethanimidamide
CID 147395961
N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide
CID 163851621
2-fluoro-2-methyl-N'-[(1E)-3-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide
CID 166922223
2,2,2-trifluoro-N-methylidene-N'-[(E)-4-methylpent-1-enyl]ethanimidamide
CID 144060398

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide?
The IUPAC name of 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide (CID 135170373) is 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide.
What is the SMILES notation for 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide?
The canonical SMILES for 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide is C=C/C(C)=C/N=C(\N=C)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide?
The InChIKey is HHGVUBVZCHEXSZ-ZLXMBHDQSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-5-7(2)6-13-8(12-4)9(3,10)11/h5-6H,1,4H2,2-3H3/b7-6+,13-8-.
What are the key properties of 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide?
2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide has a molecular weight of 186.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide is sourced from PubChem (CID 135170373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).