N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride

C5H6ClF3N2 — CID 170129674

IUPACN'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride
SMILESC/N=C(\Cl)N/C=C/C(F)(F)F
InChIInChI=1S/C5H6ClF3N2/c1-10-4(6)11-3-2-5(7,8)9/h2-3H,1H3,(H,10,11)/b3-2+
InChIKeyKSJPXOZJHTVOII-NSCUHMNNSA-N
MW186.56 g/mol
LogP1.88
Rot. Bonds1

About N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride

N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride (PubChem CID 170129674) has the molecular formula C5H6ClF3N2 and a molecular weight of 186.56 g/mol. Its IUPAC name is N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride
PubChem CID170129674
Molecular FormulaC5H6ClF3N2
Molecular Weight186.56 g/mol
Exact Mass186.02
IUPAC NameN'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride
SMILESC/N=C(\Cl)N/C=C/C(F)(F)F
InChIInChI=1S/C5H6ClF3N2/c1-10-4(6)11-3-2-5(7,8)9/h2-3H,1H3,(H,10,11)/b3-2+
InChIKeyKSJPXOZJHTVOII-NSCUHMNNSA-N
XLogP1.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.56
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride?
The IUPAC name of N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride (CID 170129674) is N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride.
What is the SMILES notation for N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride?
The canonical SMILES for N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride is C/N=C(\Cl)N/C=C/C(F)(F)F.
What is the InChIKey of N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride?
The InChIKey is KSJPXOZJHTVOII-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H6ClF3N2/c1-10-4(6)11-3-2-5(7,8)9/h2-3H,1H3,(H,10,11)/b3-2+.
What are the key properties of N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride?
N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride has a molecular weight of 186.56 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride is sourced from PubChem (CID 170129674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).