N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine

C12H14FN — CID 123298306

IUPACN-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine
SMILESC=CC=C(N=C)C1C=CC=CC1(C)F
InChIInChI=1S/C12H14FN/c1-4-7-11(14-3)10-8-5-6-9-12(10,2)13/h4-10H,1,3H2,2H3
InChIKeyNTIVSQAKKTUSBL-UHFFFAOYSA-N
MW191.25 g/mol
LogP3.23
Rot. Bonds3

About N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine

N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine (PubChem CID 123298306) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine
PubChem CID123298306
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC NameN-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine
SMILESC=CC=C(N=C)C1C=CC=CC1(C)F
InChIInChI=1S/C12H14FN/c1-4-7-11(14-3)10-8-5-6-9-12(10,2)13/h4-10H,1,3H2,2H3
InChIKeyNTIVSQAKKTUSBL-UHFFFAOYSA-N
XLogP3.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.23
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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Related Compounds

N-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethenyl]methanimine
CID 89198232
methyl N-[1-(4-fluorocyclohexa-2,4-dien-1-yl)ethenyl]methanimidate
CID 89198243
N-[1-(4-fluorocyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine
CID 123298650
N-[(3Z)-2-fluoro-6-methylhepta-1,3-dien-4-yl]methanimine
CID 143321312
N-[(3E)-3-fluoro-6-methylhepta-1,3-dien-4-yl]methanimine
CID 144144952
N-[(Z,4E)-4-(2-fluorocyclohexa-2,4-dien-1-ylidene)pent-2-en-2-yl]methanimine
CID 145509789
N-[(3Z)-5-fluoro-2-methylhexa-3,5-dien-3-yl]methanimine
CID 171630746
N-[(3E,5Z)-4-fluoro-2-methylhepta-3,5-dien-3-yl]methanimine
CID 174171277
5-Fluoro-1-isocyanato-5,6-dimethylcyclohexa-1,3-diene
CID 175540597
ethane;N-(6-ethenyl-3,4-dimethylcyclohexa-1,5-dien-1-yl)methanimine
CID 142094930
ethane;N-(6-ethenyl-3-methylcyclohexa-1,5-dien-1-yl)methanimine
CID 142605610
N-[(4E,6Z)-3-methylocta-4,6-dien-4-yl]methanimine
CID 146337480

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine?
The IUPAC name of N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine (CID 123298306) is N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine is C=CC=C(N=C)C1C=CC=CC1(C)F.
What is the InChIKey of N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine?
The InChIKey is NTIVSQAKKTUSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-4-7-11(14-3)10-8-5-6-9-12(10,2)13/h4-10H,1,3H2,2H3.
What are the key properties of N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine?
N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine has a molecular weight of 191.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 123298306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).