(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=C/C=N/C(=C(\C(=C)C=C=C)/F)/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-LAWMVSGBSA-N
MW191.24 g/mol
LogP2.90
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 191.24 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 Weight191.24 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=C/C=N/C(=C(\C(=C)C=C=C)/F)/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-LAWMVSGBSA-N
XLogP2.90
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity339

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (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=C/C=N/C(=C(\C(=C)C=C=C)/F)/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-LAWMVSGBSA-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 191.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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).