(5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine

C11H13ClFN — CID 166807621

IUPAC(5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine
SMILESC=C(Cl)/C(=N\C)C(=C)/C=C\C(F)=C/C
InChIInChI=1S/C11H13ClFN/c1-5-10(13)7-6-8(2)11(14-4)9(3)12/h5-7H,2-3H2,1,4H3/b7-6-,10-5+,14-11-
InChIKeyJISXVLGQWOYDEX-FRCVESHYSA-N
MW213.68 g/mol
LogP3.80
Rot. Bonds4

About (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine

(5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine (PubChem CID 166807621) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine.

Molecular Properties

Compound Name(5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine
PubChem CID166807621
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name(5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine
SMILESC=C(Cl)/C(=N\C)C(=C)/C=C\C(F)=C/C
InChIInChI=1S/C11H13ClFN/c1-5-10(13)7-6-8(2)11(14-4)9(3)12/h5-7H,2-3H2,1,4H3/b7-6-,10-5+,14-11-
InChIKeyJISXVLGQWOYDEX-FRCVESHYSA-N
XLogP3.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine?
The IUPAC name of (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine (CID 166807621) is (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine.
What is the SMILES notation for (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine?
The canonical SMILES for (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine is C=C(Cl)/C(=N\C)C(=C)/C=C\C(F)=C/C.
What is the InChIKey of (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine?
The InChIKey is JISXVLGQWOYDEX-FRCVESHYSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-5-10(13)7-6-8(2)11(14-4)9(3)12/h5-7H,2-3H2,1,4H3/b7-6-,10-5+,14-11-.
What are the key properties of (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine?
(5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine has a molecular weight of 213.68 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine is sourced from PubChem (CID 166807621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).