3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine

C13H12F7N — CID 57137404

IUPAC3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine
SMILESC/C(=N\C(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7N/c1-8(10-6-4-3-5-7-10)21-9(2)11(14,15)12(16,17)13(18,19)20/h3-8H,1-2H3/b21-9+
InChIKeyARJARAWTMRNLJE-ZVBGSRNCSA-N
MW315.23 g/mol
LogP5.04
Rot. Bonds4

About 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine

3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine (PubChem CID 57137404) has the molecular formula C13H12F7N and a molecular weight of 315.23 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine
PubChem CID57137404
Molecular FormulaC13H12F7N
Molecular Weight315.23 g/mol
Exact Mass315.09
IUPAC Name3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine
SMILESC/C(=N\C(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F7N/c1-8(10-6-4-3-5-7-10)21-9(2)11(14,15)12(16,17)13(18,19)20/h3-8H,1-2H3/b21-9+
InChIKeyARJARAWTMRNLJE-ZVBGSRNCSA-N
XLogP5.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.23
LogP ≤ 55.04
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 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine (CID 57137404) is 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine is C/C(=N\C(C)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine?
The InChIKey is ARJARAWTMRNLJE-ZVBGSRNCSA-N. The full InChI is InChI=1S/C13H12F7N/c1-8(10-6-4-3-5-7-10)21-9(2)11(14,15)12(16,17)13(18,19)20/h3-8H,1-2H3/b21-9+.
What are the key properties of 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine?
3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine has a molecular weight of 315.23 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoro-N-(1-phenylethyl)pentan-2-imine is sourced from PubChem (CID 57137404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).