N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine

C6H8FN — CID 143567934

IUPACN-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine
SMILESC=N/C(F)=C\C(=C)C
InChIInChI=1S/C6H8FN/c1-5(2)4-6(7)8-3/h4H,1,3H2,2H3/b6-4-
InChIKeyDDWVHROEPLNSFV-XQRVVYSFSA-N
MW113.13 g/mol
LogP2.07
Rot. Bonds2

About N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine

N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine (PubChem CID 143567934) has the molecular formula C6H8FN and a molecular weight of 113.13 g/mol. Its IUPAC name is N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine
PubChem CID143567934
Molecular FormulaC6H8FN
Molecular Weight113.13 g/mol
Exact Mass113.06
IUPAC NameN-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine
SMILESC=N/C(F)=C\C(=C)C
InChIInChI=1S/C6H8FN/c1-5(2)4-6(7)8-3/h4H,1,3H2,2H3/b6-4-
InChIKeyDDWVHROEPLNSFV-XQRVVYSFSA-N
XLogP2.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.13
LogP ≤ 52.07
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)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine (CID 143567934) is N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine is C=N/C(F)=C\C(=C)C.
What is the InChIKey of N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine?
The InChIKey is DDWVHROEPLNSFV-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H8FN/c1-5(2)4-6(7)8-3/h4H,1,3H2,2H3/b6-4-.
What are the key properties of N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine?
N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine has a molecular weight of 113.13 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 143567934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).