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

C8H12ClFN2 — CID 177021684

IUPACN-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
SMILESC=C(F)C(N/C(Cl)=N/C)=C(C)C
InChIInChI=1S/C8H12ClFN2/c1-5(2)7(6(3)10)12-8(9)11-4/h3H2,1-2,4H3,(H,11,12)
InChIKeyMTECWCGRKGQFGJ-UHFFFAOYSA-N
MW190.65 g/mol
LogP2.58
Rot. Bonds2

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

N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride (PubChem CID 177021684) has the molecular formula C8H12ClFN2 and a molecular weight of 190.65 g/mol. Its IUPAC name is N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
PubChem CID177021684
Molecular FormulaC8H12ClFN2
Molecular Weight190.65 g/mol
Exact Mass190.07
IUPAC NameN-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
SMILESC=C(F)C(N/C(Cl)=N/C)=C(C)C
InChIInChI=1S/C8H12ClFN2/c1-5(2)7(6(3)10)12-8(9)11-4/h3H2,1-2,4H3,(H,11,12)
InChIKeyMTECWCGRKGQFGJ-UHFFFAOYSA-N
XLogP2.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 52.58
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': '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-[(3Z)-4-fluoro-2-methylpenta-1,3-dien-3-yl]-N'-methylcarbamimidoyl chloride
CID 164904342
N'-methyl-N-[(4Z)-2-methylhexa-2,4-dien-3-yl]carbamimidoyl chloride
CID 88189430
ethene;N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride
CID 177021683

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride (CID 177021684) is N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride is C=C(F)C(N/C(Cl)=N/C)=C(C)C.
What is the InChIKey of N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
The InChIKey is MTECWCGRKGQFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2/c1-5(2)7(6(3)10)12-8(9)11-4/h3H2,1-2,4H3,(H,11,12).
What are the key properties of N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride?
N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride has a molecular weight of 190.65 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylpenta-1,3-dien-3-yl)-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 177021684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).