N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride

C7H10ClFN2 — CID 144829310

IUPACN-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
SMILESC=C(C)/C(=C/F)N/C(Cl)=N/C
InChIInChI=1S/C7H10ClFN2/c1-5(2)6(4-9)11-7(8)10-3/h4H,1H2,2-3H3,(H,10,11)/b6-4-
InChIKeyAOWNVPOHJYBCSJ-XQRVVYSFSA-N
MW176.62 g/mol
LogP2.19
Rot. Bonds2

About N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride

N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride (PubChem CID 144829310) has the molecular formula C7H10ClFN2 and a molecular weight of 176.62 g/mol. Its IUPAC name is N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound NameN-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
PubChem CID144829310
Molecular FormulaC7H10ClFN2
Molecular Weight176.62 g/mol
Exact Mass176.05
IUPAC NameN-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
SMILESC=C(C)/C(=C/F)N/C(Cl)=N/C
InChIInChI=1S/C7H10ClFN2/c1-5(2)6(4-9)11-7(8)10-3/h4H,1H2,2-3H3,(H,10,11)/b6-4-
InChIKeyAOWNVPOHJYBCSJ-XQRVVYSFSA-N
XLogP2.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 52.19
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-[(Z)-1-fluorobut-1-en-2-yl]-N'-methylcarbamimidoyl chloride
CID 147574898
N-[(3Z)-4-fluoro-2-methylpenta-1,3-dien-3-yl]-N'-methylcarbamimidoyl chloride
CID 164904342
N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride
CID 123219620
N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)methanimidamide
CID 144711369
ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
CID 144829309
2-Methyl-1-(3-methylbuta-1,3-dien-2-yl)guanidine
CID 154649252
N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
CID 156490862
ethane;N'-methyl-N-(3-methylbuta-1,3-dien-2-yl)carbamimidoyl chloride
CID 156800572

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The IUPAC name of N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride (CID 144829310) is N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The canonical SMILES for N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride is C=C(C)/C(=C/F)N/C(Cl)=N/C.
What is the InChIKey of N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The InChIKey is AOWNVPOHJYBCSJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H10ClFN2/c1-5(2)6(4-9)11-7(8)10-3/h4H,1H2,2-3H3,(H,10,11)/b6-4-.
What are the key properties of N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride has a molecular weight of 176.62 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 144829310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).