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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2Z,4E)-9-fluoro-3,7-dimethylnona-2,4-dien-4-yl]oxy-1,4-dimethyl-6H-cyclohepta[c]pyridine
CID 166806504
(3E)-3-ethylidene-2-[(2E)-4-methoxy-2-methylpenta-2,4-dienyl]-4-methylidenepyridine
CID 90443549
6-(4-methoxycyclohexa-2,4-dien-1-yl)-N-propan-2-ylhept-5-en-2-imine
CID 91201251
1-(5-methoxy-2-methylcyclohepta-1,3,5-trien-1-yl)-N-methylethanimine
CID 91218426
6-Ethenyl-5-(1-methoxyethenyl)-2-propyl-2,3-dihydropyridine
CID 123211799
(4E)-6-ethoxy-N-ethyl-5-methyl-3-methylidenehepta-4,6-dien-2-imine
CID 134385499
(6Z)-6-ethylidene-3-methoxy-N-methylcyclohexa-2,4-dien-1-imine
CID 142275833
N-ethyl-3,4-dimethoxy-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 144576337
(E)-6-methoxy-N,8-dimethyl-7-methylidenenon-5-en-4-imine
CID 146670112
(5E,8Z)-9,10-bis(ethenyl)-5-methoxy-2,7-dihydroazecine
CID 164167833
(4E)-5-methoxy-3-methylidene-N-(2-methylpropyl)hepta-4,6-dien-2-imine
CID 169115053
6-Methoxy-2,3-dihydroquinoline
CID 175213339

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).