1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine

C13H20FNO — CID 169112947

IUPAC1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine
SMILESCOC1=C(F)CCC(/C(C)=N/CC(C)C)=C1
InChIInChI=1S/C13H20FNO/c1-9(2)8-15-10(3)11-5-6-12(14)13(7-11)16-4/h7,9H,5-6,8H2,1-4H3/b15-10+
InChIKeyBUQYXASIVVXKEI-XNTDXEJSSA-N
MW225.31 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine

1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine (PubChem CID 169112947) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine
PubChem CID169112947
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine
SMILESCOC1=C(F)CCC(/C(C)=N/CC(C)C)=C1
InChIInChI=1S/C13H20FNO/c1-9(2)8-15-10(3)11-5-6-12(14)13(7-11)16-4/h7,9H,5-6,8H2,1-4H3/b15-10+
InChIKeyBUQYXASIVVXKEI-XNTDXEJSSA-N
XLogP3.65
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine?
The IUPAC name of 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine (CID 169112947) is 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine.
What is the SMILES notation for 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine?
The canonical SMILES for 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine is COC1=C(F)CCC(/C(C)=N/CC(C)C)=C1.
What is the InChIKey of 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine?
The InChIKey is BUQYXASIVVXKEI-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H20FNO/c1-9(2)8-15-10(3)11-5-6-12(14)13(7-11)16-4/h7,9H,5-6,8H2,1-4H3/b15-10+.
What are the key properties of 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine?
1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine has a molecular weight of 225.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)-N-(2-methylpropyl)ethanimine is sourced from PubChem (CID 169112947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).