(E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride

C11H19ClFN3 — CID 174109630

IUPAC(E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride
SMILESCC/N=C(NC(C)C)/C(=C/C(Cl)=NF)CC
InChIInChI=1S/C11H19ClFN3/c1-5-9(7-10(12)16-13)11(14-6-2)15-8(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)/b9-7+,16-10?
InChIKeyHQANGPLWFUQVEP-CXQBJHKFSA-N
MW247.74 g/mol
LogP3.26
Rot. Bonds5

About (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride

(E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride (PubChem CID 174109630) has the molecular formula C11H19ClFN3 and a molecular weight of 247.74 g/mol. Its IUPAC name is (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride
PubChem CID174109630
Molecular FormulaC11H19ClFN3
Molecular Weight247.74 g/mol
Exact Mass247.13
IUPAC Name(E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride
SMILESCC/N=C(NC(C)C)/C(=C/C(Cl)=NF)CC
InChIInChI=1S/C11H19ClFN3/c1-5-9(7-10(12)16-13)11(14-6-2)15-8(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)/b9-7+,16-10?
InChIKeyHQANGPLWFUQVEP-CXQBJHKFSA-N
XLogP3.26
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride?
The IUPAC name of (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride (CID 174109630) is (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride?
The canonical SMILES for (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride is CC/N=C(NC(C)C)/C(=C/C(Cl)=NF)CC.
What is the InChIKey of (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride?
The InChIKey is HQANGPLWFUQVEP-CXQBJHKFSA-N. The full InChI is InChI=1S/C11H19ClFN3/c1-5-9(7-10(12)16-13)11(14-6-2)15-8(3)4/h7-8H,5-6H2,1-4H3,(H,14,15)/b9-7+,16-10?.
What are the key properties of (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride?
(E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride has a molecular weight of 247.74 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(N'-ethyl-N-propan-2-ylcarbamimidoyl)-N-fluoropent-2-enimidoyl chloride is sourced from PubChem (CID 174109630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).