N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine

C7H9ClFN — CID 130346318

IUPACN-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine
SMILESC=N/C(F)=C\C(C)=C(/C)Cl
InChIInChI=1S/C7H9ClFN/c1-5(6(2)8)4-7(9)10-3/h4H,3H2,1-2H3/b6-5+,7-4-
InChIKeyRRWNMMCWHQRADV-NRVNPBJCSA-N
MW161.61 g/mol
LogP3.03
Rot. Bonds2

About N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine

N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine (PubChem CID 130346318) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine
PubChem CID130346318
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC NameN-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine
SMILESC=N/C(F)=C\C(C)=C(/C)Cl
InChIInChI=1S/C7H9ClFN/c1-5(6(2)8)4-7(9)10-3/h4H,3H2,1-2H3/b6-5+,7-4-
InChIKeyRRWNMMCWHQRADV-NRVNPBJCSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine (CID 130346318) is N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine is C=N/C(F)=C\C(C)=C(/C)Cl.
What is the InChIKey of N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine?
The InChIKey is RRWNMMCWHQRADV-NRVNPBJCSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-5(6(2)8)4-7(9)10-3/h4H,3H2,1-2H3/b6-5+,7-4-.
What are the key properties of N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine?
N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine has a molecular weight of 161.61 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-chloro-1-fluoro-3-methylpenta-1,3-dienyl]methanimine is sourced from PubChem (CID 130346318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).