N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine

C8H12FN — CID 123850187

IUPACN-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C(F)=C\N=C(C)C
InChIInChI=1S/C8H12FN/c1-6(2)8(9)5-10-7(3)4/h5H,1H2,2-4H3/b8-5+
InChIKeyJSEABLVFBPWDLG-VMPITWQZSA-N
MW141.19 g/mol
LogP2.85
Rot. Bonds2

About N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine

N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine (PubChem CID 123850187) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine
PubChem CID123850187
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC NameN-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine
SMILESC=C(C)/C(F)=C\N=C(C)C
InChIInChI=1S/C8H12FN/c1-6(2)8(9)5-10-7(3)4/h5H,1H2,2-4H3/b8-5+
InChIKeyJSEABLVFBPWDLG-VMPITWQZSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine?
The IUPAC name of N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine (CID 123850187) is N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine?
The canonical SMILES for N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine is C=C(C)/C(F)=C\N=C(C)C.
What is the InChIKey of N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine?
The InChIKey is JSEABLVFBPWDLG-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12FN/c1-6(2)8(9)5-10-7(3)4/h5H,1H2,2-4H3/b8-5+.
What are the key properties of N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine?
N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine has a molecular weight of 141.19 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 123850187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).