N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride

C6H5Cl2F3N2 — CID 171929825

IUPACN'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride
SMILESC=NC(Cl)=N/C(Cl)=C(\C)C(F)(F)F
InChIInChI=1S/C6H5Cl2F3N2/c1-3(6(9,10)11)4(7)13-5(8)12-2/h2H2,1H3/b4-3+,13-5?
InChIKeyYJUNIQHXFYIWBO-SFIGNQLXSA-N
MW233.02 g/mol
LogP3.31
Rot. Bonds1

About N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride

N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride (PubChem CID 171929825) has the molecular formula C6H5Cl2F3N2 and a molecular weight of 233.02 g/mol. Its IUPAC name is N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride
PubChem CID171929825
Molecular FormulaC6H5Cl2F3N2
Molecular Weight233.02 g/mol
Exact Mass231.98
IUPAC NameN'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride
SMILESC=NC(Cl)=N/C(Cl)=C(\C)C(F)(F)F
InChIInChI=1S/C6H5Cl2F3N2/c1-3(6(9,10)11)4(7)13-5(8)12-2/h2H2,1H3/b4-3+,13-5?
InChIKeyYJUNIQHXFYIWBO-SFIGNQLXSA-N
XLogP3.31
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 53.31
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
The IUPAC name of N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride (CID 171929825) is N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride.
What is the SMILES notation for N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
The canonical SMILES for N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride is C=NC(Cl)=N/C(Cl)=C(\C)C(F)(F)F.
What is the InChIKey of N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
The InChIKey is YJUNIQHXFYIWBO-SFIGNQLXSA-N. The full InChI is InChI=1S/C6H5Cl2F3N2/c1-3(6(9,10)11)4(7)13-5(8)12-2/h2H2,1H3/b4-3+,13-5?.
What are the key properties of N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride?
N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride has a molecular weight of 233.02 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-chloro-3,3,3-trifluoro-2-methylprop-1-enyl]-N-methylidenecarbamimidoyl chloride is sourced from PubChem (CID 171929825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).