N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine

C8H12FN — CID 171644040

IUPACN-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine
SMILESC=C/C(F)=C\N=C(/C)CC
InChIInChI=1S/C8H12FN/c1-4-7(3)10-6-8(9)5-2/h5-6H,2,4H2,1,3H3/b8-6+,10-7+
InChIKeyICPIAYKDGPHYTP-NBANWCDVSA-N
MW141.19 g/mol
LogP2.85
Rot. Bonds3

About N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine

N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine (PubChem CID 171644040) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine.

Molecular Properties

Compound NameN-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine
PubChem CID171644040
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC NameN-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine
SMILESC=C/C(F)=C\N=C(/C)CC
InChIInChI=1S/C8H12FN/c1-4-7(3)10-6-8(9)5-2/h5-6H,2,4H2,1,3H3/b8-6+,10-7+
InChIKeyICPIAYKDGPHYTP-NBANWCDVSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 52.85
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-(2-fluoroprop-1-enyl)propan-2-imine
CID 123753423
N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylpentan-2-imine
CID 123854276
N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine
CID 138751979
(E)-N-[(1E)-1-fluorobuta-1,3-dienyl]butan-2-imine
CID 144064637
N-[(1E)-2-fluorobuta-1,3-dienyl]propan-2-imine
CID 144406111
N-[(Z)-2-fluoroprop-1-enyl]propan-2-imine
CID 145271369
N-[(1Z)-buta-1,3-dienyl]ethanimidoyl fluoride
CID 156479491
N-[(1E)-1-fluorobuta-1,3-dienyl]butan-2-imine
CID 170296968
N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine
CID 170732083
butan-2-one N-(buta-1,3-dienyl)imine
CID 129873688
propan-2-one N-(buta-1,3-dienyl)imine
CID 129873715
3-fluoro-N-prop-2-enylbutan-2-imine
CID 14644142

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine?
The IUPAC name of N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine (CID 171644040) is N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine.
What is the SMILES notation for N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine?
The canonical SMILES for N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine is C=C/C(F)=C\N=C(/C)CC.
What is the InChIKey of N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine?
The InChIKey is ICPIAYKDGPHYTP-NBANWCDVSA-N. The full InChI is InChI=1S/C8H12FN/c1-4-7(3)10-6-8(9)5-2/h5-6H,2,4H2,1,3H3/b8-6+,10-7+.
What are the key properties of N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine?
N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine has a molecular weight of 141.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine is sourced from PubChem (CID 171644040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).