N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine

C9H12ClFN2 — CID 139454023

IUPACN-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine
SMILESC=CC/C(=N\C=C(\Cl)N=C)C(C)F
InChIInChI=1S/C9H12ClFN2/c1-4-5-8(7(2)11)13-6-9(10)12-3/h4,6-7H,1,3,5H2,2H3/b9-6-,13-8+
InChIKeyANTAEQBNEOXNMK-CMLKFSTMSA-N
MW202.66 g/mol
LogP3.10
Rot. Bonds5

About N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine

N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine (PubChem CID 139454023) has the molecular formula C9H12ClFN2 and a molecular weight of 202.66 g/mol. Its IUPAC name is N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine.

Molecular Properties

Compound NameN-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine
PubChem CID139454023
Molecular FormulaC9H12ClFN2
Molecular Weight202.66 g/mol
Exact Mass202.07
IUPAC NameN-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine
SMILESC=CC/C(=N\C=C(\Cl)N=C)C(C)F
InChIInChI=1S/C9H12ClFN2/c1-4-5-8(7(2)11)13-6-9(10)12-3/h4,6-7H,1,3,5H2,2H3/b9-6-,13-8+
InChIKeyANTAEQBNEOXNMK-CMLKFSTMSA-N
XLogP3.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine?
The IUPAC name of N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine (CID 139454023) is N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine.
What is the SMILES notation for N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine?
The canonical SMILES for N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine is C=CC/C(=N\C=C(\Cl)N=C)C(C)F.
What is the InChIKey of N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine?
The InChIKey is ANTAEQBNEOXNMK-CMLKFSTMSA-N. The full InChI is InChI=1S/C9H12ClFN2/c1-4-5-8(7(2)11)13-6-9(10)12-3/h4,6-7H,1,3,5H2,2H3/b9-6-,13-8+.
What are the key properties of N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine?
N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine has a molecular weight of 202.66 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-chloro-2-(methylideneamino)ethenyl]-2-fluorohex-5-en-3-imine is sourced from PubChem (CID 139454023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).