2-fluoro-N-propan-2-ylbut-2-en-1-imine

C7H12FN — CID 123204656

IUPAC2-fluoro-N-propan-2-ylbut-2-en-1-imine
SMILESCC=C(F)/C=N/C(C)C
InChIInChI=1S/C7H12FN/c1-4-7(8)5-9-6(2)3/h4-6H,1-3H3/b7-4?,9-5+
InChIKeyWEACRVYEOIRZKU-YAPARRTASA-N
MW129.18 g/mol
LogP2.34
Rot. Bonds2

About 2-fluoro-N-propan-2-ylbut-2-en-1-imine

2-fluoro-N-propan-2-ylbut-2-en-1-imine (PubChem CID 123204656) has the molecular formula C7H12FN and a molecular weight of 129.18 g/mol. Its IUPAC name is 2-fluoro-N-propan-2-ylbut-2-en-1-imine.

Molecular Properties

Compound Name2-fluoro-N-propan-2-ylbut-2-en-1-imine
PubChem CID123204656
Molecular FormulaC7H12FN
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name2-fluoro-N-propan-2-ylbut-2-en-1-imine
SMILESCC=C(F)/C=N/C(C)C
InChIInChI=1S/C7H12FN/c1-4-7(8)5-9-6(2)3/h4-6H,1-3H3/b7-4?,9-5+
InChIKeyWEACRVYEOIRZKU-YAPARRTASA-N
XLogP2.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 52.34
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 2-fluoro-N-propan-2-ylbut-2-en-1-imine?
The IUPAC name of 2-fluoro-N-propan-2-ylbut-2-en-1-imine (CID 123204656) is 2-fluoro-N-propan-2-ylbut-2-en-1-imine.
What is the SMILES notation for 2-fluoro-N-propan-2-ylbut-2-en-1-imine?
The canonical SMILES for 2-fluoro-N-propan-2-ylbut-2-en-1-imine is CC=C(F)/C=N/C(C)C.
What is the InChIKey of 2-fluoro-N-propan-2-ylbut-2-en-1-imine?
The InChIKey is WEACRVYEOIRZKU-YAPARRTASA-N. The full InChI is InChI=1S/C7H12FN/c1-4-7(8)5-9-6(2)3/h4-6H,1-3H3/b7-4?,9-5+.
What are the key properties of 2-fluoro-N-propan-2-ylbut-2-en-1-imine?
2-fluoro-N-propan-2-ylbut-2-en-1-imine has a molecular weight of 129.18 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-propan-2-ylbut-2-en-1-imine is sourced from PubChem (CID 123204656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).