(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine

C12H14FN — CID 166976469

IUPAC(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine
SMILESC=C=CC(=C)/C(F)=C(C)\N=C\C=C\C
InChIInChI=1S/C12H14FN/c1-5-7-9-14-11(4)12(13)10(3)8-6-2/h5,7-9H,2-3H2,1,4H3/b7-5+,12-11+,14-9+
InChIKeyYNFIDIGXUXXJRL-KPEBHABQSA-N
MW191.25 g/mol
LogP3.73
Rot. Bonds4

About (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine

(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine (PubChem CID 166976469) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine
PubChem CID166976469
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine
SMILESC=C=CC(=C)/C(F)=C(C)\N=C\C=C\C
InChIInChI=1S/C12H14FN/c1-5-7-9-14-11(4)12(13)10(3)8-6-2/h5,7-9H,2-3H2,1,4H3/b7-5+,12-11+,14-9+
InChIKeyYNFIDIGXUXXJRL-KPEBHABQSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.73
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

(2Z,3Z)-2-(1-fluoroethylidene)-3-(3-fluoropropylidene)pyridine
CID 89255552
(2E,3E)-2-ethylidene-3-(1-fluoropropylidene)pyridine
CID 90447928
N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
CID 90705158
6-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
CID 90930168
N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
(Z)-N-(4-fluorocyclohexa-1,5-dien-1-yl)-2-methylbut-2-en-1-imine
CID 91428366
N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
(3Z)-2,6-difluoro-N,4-dimethylhexa-3,5-dien-1-imine
CID 123726188
3-(1-Fluoroethylidene)-2-propylidenepyridine
CID 123855748
N-(6-fluoro-4-prop-1-enylhepta-3,5-dien-3-yl)methanimine
CID 124034785
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine?
The IUPAC name of (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine (CID 166976469) is (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine?
The canonical SMILES for (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine is C=C=CC(=C)/C(F)=C(C)\N=C\C=C\C.
What is the InChIKey of (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine?
The InChIKey is YNFIDIGXUXXJRL-KPEBHABQSA-N. The full InChI is InChI=1S/C12H14FN/c1-5-7-9-14-11(4)12(13)10(3)8-6-2/h5,7-9H,2-3H2,1,4H3/b7-5+,12-11+,14-9+.
What are the key properties of (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine?
(E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine has a molecular weight of 191.25 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2E)-3-fluoro-4-methylidenehepta-2,5,6-trien-2-yl]but-2-en-1-imine is sourced from PubChem (CID 166976469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).