1,1,1,3,4,4,4-heptafluorobutan-2-imine

C4H2F7N — CID 23234713

IUPAC1,1,1,3,4,4,4-heptafluorobutan-2-imine
SMILES[H]/N=C(/C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F7N/c5-1(3(6,7)8)2(12)4(9,10)11/h1,12H/b12-2-
InChIKeyYSLLZHWHKWLRHF-OIXVIMQBSA-N
MW197.05 g/mol
LogP2.47
Rot. Bonds1

About 1,1,1,3,4,4,4-heptafluorobutan-2-imine

1,1,1,3,4,4,4-heptafluorobutan-2-imine (PubChem CID 23234713) has the molecular formula C4H2F7N and a molecular weight of 197.05 g/mol. Its IUPAC name is 1,1,1,3,4,4,4-heptafluorobutan-2-imine.

Molecular Properties

Compound Name1,1,1,3,4,4,4-heptafluorobutan-2-imine
PubChem CID23234713
Molecular FormulaC4H2F7N
Molecular Weight197.05 g/mol
Exact Mass197.01
IUPAC Name1,1,1,3,4,4,4-heptafluorobutan-2-imine
SMILES[H]/N=C(/C(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F7N/c5-1(3(6,7)8)2(12)4(9,10)11/h1,12H/b12-2-
InChIKeyYSLLZHWHKWLRHF-OIXVIMQBSA-N
XLogP2.47
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.05
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 1,1,1,3,4,4,4-heptafluorobutan-2-imine?
The IUPAC name of 1,1,1,3,4,4,4-heptafluorobutan-2-imine (CID 23234713) is 1,1,1,3,4,4,4-heptafluorobutan-2-imine.
What is the SMILES notation for 1,1,1,3,4,4,4-heptafluorobutan-2-imine?
The canonical SMILES for 1,1,1,3,4,4,4-heptafluorobutan-2-imine is [H]/N=C(/C(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,4,4,4-heptafluorobutan-2-imine?
The InChIKey is YSLLZHWHKWLRHF-OIXVIMQBSA-N. The full InChI is InChI=1S/C4H2F7N/c5-1(3(6,7)8)2(12)4(9,10)11/h1,12H/b12-2-.
What are the key properties of 1,1,1,3,4,4,4-heptafluorobutan-2-imine?
1,1,1,3,4,4,4-heptafluorobutan-2-imine has a molecular weight of 197.05 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,4,4,4-heptafluorobutan-2-imine is sourced from PubChem (CID 23234713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).