ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride

C10H16ClFN2 — CID 177021683

IUPACethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
SMILESC=C.C=C(F)C(N/C(Cl)=N/C)=C(C)C
InChIInChI=1S/C8H12ClFN2.C2H4/c1-5(2)7(6(3)10)12-8(9)11-4;1-2/h3H2,1-2,4H3,(H,11,12);1-2H2
InChIKeyWPJQMLWHQJFDIF-UHFFFAOYSA-N
MW218.70 g/mol
LogP3.38
Rot. Bonds2

About ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride

ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride (PubChem CID 177021683) has the molecular formula C10H16ClFN2 and a molecular weight of 218.70 g/mol. Its IUPAC name is ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound Nameethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
PubChem CID177021683
Molecular FormulaC10H16ClFN2
Molecular Weight218.70 g/mol
Exact Mass218.10
IUPAC Nameethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
SMILESC=C.C=C(F)C(N/C(Cl)=N/C)=C(C)C
InChIInChI=1S/C8H12ClFN2.C2H4/c1-5(2)7(6(3)10)12-8(9)11-4;1-2/h3H2,1-2,4H3,(H,11,12);1-2H2
InChIKeyWPJQMLWHQJFDIF-UHFFFAOYSA-N
XLogP3.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 53.38
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(4E)-4-fluoro-2-methylhepta-2,4,6-trien-3-yl]-N'-methylcarbamimidoyl fluoride
CID 153584655
N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
CID 177021684
N'-methyl-N-[(4Z)-2-methylhexa-2,4-dien-3-yl]carbamimidoyl chloride
CID 88189430

Frequently Asked Questions

What is the IUPAC name of ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
The IUPAC name of ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride (CID 177021683) is ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
The canonical SMILES for ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride is C=C.C=C(F)C(N/C(Cl)=N/C)=C(C)C.
What is the InChIKey of ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
The InChIKey is WPJQMLWHQJFDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2.C2H4/c1-5(2)7(6(3)10)12-8(9)11-4;1-2/h3H2,1-2,4H3,(H,11,12);1-2H2.
What are the key properties of ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride has a molecular weight of 218.70 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 177021683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).