N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine

C5H5ClFN — CID 155443599

IUPACN-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(Cl)=C\F
InChIInChI=1S/C5H5ClFN/c1-8-3-2-5(6)4-7/h2-4H,1H2/b3-2-,5-4-
InChIKeyLIHJMEQUNHIJGS-LDIADDGTSA-N
MW133.55 g/mol
LogP2.25
Rot. Bonds2

About N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine

N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine (PubChem CID 155443599) has the molecular formula C5H5ClFN and a molecular weight of 133.55 g/mol. Its IUPAC name is N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine
PubChem CID155443599
Molecular FormulaC5H5ClFN
Molecular Weight133.55 g/mol
Exact Mass133.01
IUPAC NameN-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(Cl)=C\F
InChIInChI=1S/C5H5ClFN/c1-8-3-2-5(6)4-7/h2-4H,1H2/b3-2-,5-4-
InChIKeyLIHJMEQUNHIJGS-LDIADDGTSA-N
XLogP2.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.55
LogP ≤ 52.25
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 N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine (CID 155443599) is N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine is C=N/C=C\C(Cl)=C\F.
What is the InChIKey of N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine?
The InChIKey is LIHJMEQUNHIJGS-LDIADDGTSA-N. The full InChI is InChI=1S/C5H5ClFN/c1-8-3-2-5(6)4-7/h2-4H,1H2/b3-2-,5-4-.
What are the key properties of N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine?
N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine has a molecular weight of 133.55 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-3-chloro-4-fluorobuta-1,3-dienyl]methanimine is sourced from PubChem (CID 155443599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).