N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine

C11H12FN — CID 177366806

IUPACN-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine
SMILESC=N/C=C(/F)C(=C)C1=CC=CCC1
InChIInChI=1S/C11H12FN/c1-9(11(12)8-13-2)10-6-4-3-5-7-10/h3-4,6,8H,1-2,5,7H2/b11-8+
InChIKeyNCSHYWIDJOBGOC-DHZHZOJOSA-N
MW177.22 g/mol
LogP3.33
Rot. Bonds3

About N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine

N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine (PubChem CID 177366806) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine
PubChem CID177366806
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC NameN-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine
SMILESC=N/C=C(/F)C(=C)C1=CC=CCC1
InChIInChI=1S/C11H12FN/c1-9(11(12)8-13-2)10-6-4-3-5-7-10/h3-4,6,8H,1-2,5,7H2/b11-8+
InChIKeyNCSHYWIDJOBGOC-DHZHZOJOSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.33
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-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine (CID 177366806) is N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine is C=N/C=C(/F)C(=C)C1=CC=CCC1.
What is the InChIKey of N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine?
The InChIKey is NCSHYWIDJOBGOC-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H12FN/c1-9(11(12)8-13-2)10-6-4-3-5-7-10/h3-4,6,8H,1-2,5,7H2/b11-8+.
What are the key properties of N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine?
N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine has a molecular weight of 177.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-3-cyclohexa-1,3-dien-1-yl-2-fluorobuta-1,3-dienyl]methanimine is sourced from PubChem (CID 177366806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).