N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine

C9H14FN — CID 166991045

IUPACN-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine
SMILESC=C/C(C)=N/C=C(\C)C(C)F
InChIInChI=1S/C9H14FN/c1-5-8(3)11-6-7(2)9(4)10/h5-6,9H,1H2,2-4H3/b7-6+,11-8+
InChIKeyMRAHJGGEUZBOTH-HRCSPUOPSA-N
MW155.22 g/mol
LogP2.90
Rot. Bonds3

About N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine

N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine (PubChem CID 166991045) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine.

Molecular Properties

Compound NameN-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine
PubChem CID166991045
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC NameN-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine
SMILESC=C/C(C)=N/C=C(\C)C(C)F
InChIInChI=1S/C9H14FN/c1-5-8(3)11-6-7(2)9(4)10/h5-6,9H,1H2,2-4H3/b7-6+,11-8+
InChIKeyMRAHJGGEUZBOTH-HRCSPUOPSA-N
XLogP2.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine?
The IUPAC name of N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine (CID 166991045) is N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine.
What is the SMILES notation for N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine?
The canonical SMILES for N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine is C=C/C(C)=N/C=C(\C)C(C)F.
What is the InChIKey of N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine?
The InChIKey is MRAHJGGEUZBOTH-HRCSPUOPSA-N. The full InChI is InChI=1S/C9H14FN/c1-5-8(3)11-6-7(2)9(4)10/h5-6,9H,1H2,2-4H3/b7-6+,11-8+.
What are the key properties of N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine?
N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine has a molecular weight of 155.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine is sourced from PubChem (CID 166991045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).