7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine

C9H11ClFN — CID 91280483

IUPAC7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine
SMILESC/N=C/C=C(F)C=CC=C(C)Cl
InChIInChI=1S/C9H11ClFN/c1-8(10)4-3-5-9(11)6-7-12-2/h3-7H,1-2H3/b5-3?,8-4?,9-6?,12-7+
InChIKeyOAXVOQDUXKZAST-RSHRRSBCSA-N
MW187.64 g/mol
LogP3.24
Rot. Bonds3

About 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine

7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine (PubChem CID 91280483) has the molecular formula C9H11ClFN and a molecular weight of 187.64 g/mol. Its IUPAC name is 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine.

Molecular Properties

Compound Name7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine
PubChem CID91280483
Molecular FormulaC9H11ClFN
Molecular Weight187.64 g/mol
Exact Mass187.06
IUPAC Name7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine
SMILESC/N=C/C=C(F)C=CC=C(C)Cl
InChIInChI=1S/C9H11ClFN/c1-8(10)4-3-5-9(11)6-7-12-2/h3-7H,1-2H3/b5-3?,8-4?,9-6?,12-7+
InChIKeyOAXVOQDUXKZAST-RSHRRSBCSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.64
LogP ≤ 53.24
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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Related Compounds

(2E)-3-fluoro-N-methylpenta-2,4-dien-1-imine
CID 144460052
(E)-2-chloro-N-[(1E,3Z)-1-fluoropenta-1,3-dienyl]ethanimine
CID 145515219
(2E)-3-fluoro-N-methylpenta-2,4-dienimidoyl chloride
CID 157029734
(2Z,4Z)-4-chloro-5-fluoro-N-methylpenta-2,4-dien-1-imine
CID 162436286
(2E)-2-fluoro-N-methylpenta-2,4-dien-1-imine
CID 174265540
(2Z,4E)-5-fluoro-N-methylpenta-2,4-dien-1-imine
CID 142827323
N-methylhepta-2,4,6-trien-1-imine
CID 54148857
N-methylprop-2-en-1-imine;penta-1,3-diene
CID 54302890
7-Chlorohepta-2,4,6-trienylidene(dimethyl)azanium
CID 57308280
(2E)-2-chloro-N-methylpenta-2,4-dien-1-imine
CID 88234297
(2Z,4Z)-N-ethylhexa-2,4-dien-1-imine
CID 89770833
(2Z)-N-propylpenta-2,4-dien-1-imine
CID 90291371

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine?
The IUPAC name of 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine (CID 91280483) is 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine.
What is the SMILES notation for 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine?
The canonical SMILES for 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine is C/N=C/C=C(F)C=CC=C(C)Cl.
What is the InChIKey of 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine?
The InChIKey is OAXVOQDUXKZAST-RSHRRSBCSA-N. The full InChI is InChI=1S/C9H11ClFN/c1-8(10)4-3-5-9(11)6-7-12-2/h3-7H,1-2H3/b5-3?,8-4?,9-6?,12-7+.
What are the key properties of 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine?
7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine has a molecular weight of 187.64 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-fluoro-N-methylocta-2,4,6-trien-1-imine is sourced from PubChem (CID 91280483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).