3,3,4,4,4-pentafluoro-N-methylbutan-2-imine

C5H6F5N — CID 91388068

IUPAC3,3,4,4,4-pentafluoro-N-methylbutan-2-imine
SMILESC/N=C(\C)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5N/c1-3(11-2)4(6,7)5(8,9)10/h1-2H3/b11-3+
InChIKeyWVEGGEVTIBYAIT-QDEBKDIKSA-N
MW175.10 g/mol
LogP2.27
Rot. Bonds1

About 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine

3,3,4,4,4-pentafluoro-N-methylbutan-2-imine (PubChem CID 91388068) has the molecular formula C5H6F5N and a molecular weight of 175.10 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-N-methylbutan-2-imine
PubChem CID91388068
Molecular FormulaC5H6F5N
Molecular Weight175.10 g/mol
Exact Mass175.04
IUPAC Name3,3,4,4,4-pentafluoro-N-methylbutan-2-imine
SMILESC/N=C(\C)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H6F5N/c1-3(11-2)4(6,7)5(8,9)10/h1-2H3/b11-3+
InChIKeyWVEGGEVTIBYAIT-QDEBKDIKSA-N
XLogP2.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine?
The IUPAC name of 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine (CID 91388068) is 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine?
The canonical SMILES for 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine is C/N=C(\C)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine?
The InChIKey is WVEGGEVTIBYAIT-QDEBKDIKSA-N. The full InChI is InChI=1S/C5H6F5N/c1-3(11-2)4(6,7)5(8,9)10/h1-2H3/b11-3+.
What are the key properties of 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine?
3,3,4,4,4-pentafluoro-N-methylbutan-2-imine has a molecular weight of 175.10 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-N-methylbutan-2-imine is sourced from PubChem (CID 91388068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).