N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide

C8H12F2N2 — CID 163851621

IUPACN'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide
SMILESC=C(/C=C\N=C(\N)CC)C(F)F
InChIInChI=1S/C8H12F2N2/c1-3-7(11)12-5-4-6(2)8(9)10/h4-5,8H,2-3H2,1H3,(H2,11,12)/b5-4-
InChIKeyOUVSCKBFLYURQK-PLNGDYQASA-N
MW174.19 g/mol
LogP2.09
Rot. Bonds4

About N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide

N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide (PubChem CID 163851621) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide
PubChem CID163851621
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC NameN'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide
SMILESC=C(/C=C\N=C(\N)CC)C(F)F
InChIInChI=1S/C8H12F2N2/c1-3-7(11)12-5-4-6(2)8(9)10/h4-5,8H,2-3H2,1H3,(H2,11,12)/b5-4-
InChIKeyOUVSCKBFLYURQK-PLNGDYQASA-N
XLogP2.09
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
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
N'-[(E,3E)-3-(fluoromethylidene)-4-iminopent-1-enyl]ethanimidamide
CID 123734495
2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide
CID 126755986
2,2-difluoro-N'-[(1E)-2-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide
CID 135170373
3-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]pentanimidamide
CID 155328062
2-fluoro-2-methyl-N'-[(1E)-3-methylbuta-1,3-dienyl]-N-methylidenepropanimidamide
CID 166922223
N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide
CID 162560089
N'-[(Z)-4,4,4-trifluoro-3-methylbut-1-enyl]ethanimidamide
CID 162561600
N'-[(Z)-4,4-difluoro-3-methylidenehex-1-enyl]prop-2-enimidamide
CID 162606380
N'-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidamide
CID 88917570
N'-[(1Z)-3-methylbuta-1,3-dienyl]propanimidamide
CID 89008269
N'-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidamide
CID 89989589

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide?
The IUPAC name of N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide (CID 163851621) is N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide.
What is the SMILES notation for N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide?
The canonical SMILES for N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide is C=C(/C=C\N=C(\N)CC)C(F)F.
What is the InChIKey of N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide?
The InChIKey is OUVSCKBFLYURQK-PLNGDYQASA-N. The full InChI is InChI=1S/C8H12F2N2/c1-3-7(11)12-5-4-6(2)8(9)10/h4-5,8H,2-3H2,1H3,(H2,11,12)/b5-4-.
What are the key properties of N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide?
N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide has a molecular weight of 174.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-3-(difluoromethyl)buta-1,3-dienyl]propanimidamide is sourced from PubChem (CID 163851621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).