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

C9H16ClFN2 — CID 144829309

IUPACethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
SMILESC=C(C)/C(=C/F)N/C(Cl)=N/C.CC
InChIInChI=1S/C7H10ClFN2.C2H6/c1-5(2)6(4-9)11-7(8)10-3;1-2/h4H,1H2,2-3H3,(H,10,11);1-2H3/b6-4-;
InChIKeyONMRJRQLENCJJD-YHSAGPEESA-N
MW206.69 g/mol
LogP3.21
Rot. Bonds2

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

ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride (PubChem CID 144829309) has the molecular formula C9H16ClFN2 and a molecular weight of 206.69 g/mol. Its IUPAC name is ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride.

Molecular Properties

Compound Nameethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
PubChem CID144829309
Molecular FormulaC9H16ClFN2
Molecular Weight206.69 g/mol
Exact Mass206.10
IUPAC Nameethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
SMILESC=C(C)/C(=C/F)N/C(Cl)=N/C.CC
InChIInChI=1S/C7H10ClFN2.C2H6/c1-5(2)6(4-9)11-7(8)10-3;1-2/h4H,1H2,2-3H3,(H,10,11);1-2H3/b6-4-;
InChIKeyONMRJRQLENCJJD-YHSAGPEESA-N
XLogP3.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.69
LogP ≤ 53.21
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-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride
CID 144829310
N'-methyl-N-(3-methylidenepent-1-en-2-yl)carbamimidoyl chloride
CID 123219620
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 ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The IUPAC name of ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride (CID 144829309) is ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride.
What is the SMILES notation for ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
The InChIKey is ONMRJRQLENCJJD-YHSAGPEESA-N. The full InChI is InChI=1S/C7H10ClFN2.C2H6/c1-5(2)6(4-9)11-7(8)10-3;1-2/h4H,1H2,2-3H3,(H,10,11);1-2H3/b6-4-;.
What are the key properties of ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride?
ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride has a molecular weight of 206.69 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1Z)-1-fluoro-3-methylbuta-1,3-dien-2-yl]-N'-methylcarbamimidoyl chloride is sourced from PubChem (CID 144829309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).