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

C12H16FN — CID 163875287

IUPAC(E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine
SMILESC=C(/C=C/C)/C(F)=C(C)\N=C\C=C\C
InChIInChI=1S/C12H16FN/c1-5-7-9-14-11(4)12(13)10(3)8-6-2/h5-9H,3H2,1-2,4H3/b7-5+,8-6+,12-11+,14-9+
InChIKeyPOIGWJZGOZVUSD-IXJWNLNJSA-N
MW193.26 g/mol
LogP3.97
Rot. Bonds4

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

(E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine (PubChem CID 163875287) has the molecular formula C12H16FN and a molecular weight of 193.26 g/mol. Its IUPAC name is (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine
PubChem CID163875287
Molecular FormulaC12H16FN
Molecular Weight193.26 g/mol
Exact Mass193.13
IUPAC Name(E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine
SMILESC=C(/C=C/C)/C(F)=C(C)\N=C\C=C\C
InChIInChI=1S/C12H16FN/c1-5-7-9-14-11(4)12(13)10(3)8-6-2/h5-9H,3H2,1-2,4H3/b7-5+,8-6+,12-11+,14-9+
InChIKeyPOIGWJZGOZVUSD-IXJWNLNJSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine?
The IUPAC name of (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine (CID 163875287) is (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine?
The canonical SMILES for (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine is C=C(/C=C/C)/C(F)=C(C)\N=C\C=C\C.
What is the InChIKey of (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine?
The InChIKey is POIGWJZGOZVUSD-IXJWNLNJSA-N. The full InChI is InChI=1S/C12H16FN/c1-5-7-9-14-11(4)12(13)10(3)8-6-2/h5-9H,3H2,1-2,4H3/b7-5+,8-6+,12-11+,14-9+.
What are the key properties of (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine?
(E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine has a molecular weight of 193.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine is sourced from PubChem (CID 163875287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).