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

C12H10F7N — CID 563360

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine
SMILESFC(F)(F)C(F)(F)C(F)(F)/C=N/CCc1ccccc1
InChIInChI=1S/C12H10F7N/c13-10(14,11(15,16)12(17,18)19)8-20-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b20-8+
InChIKeyZMEUDXSOKSBVSN-DNTJNYDQSA-N
MW301.20 g/mol
LogP4.13
Rot. Bonds5

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

2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine (PubChem CID 563360) has the molecular formula C12H10F7N and a molecular weight of 301.20 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine
PubChem CID563360
Molecular FormulaC12H10F7N
Molecular Weight301.20 g/mol
Exact Mass301.07
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine
SMILESFC(F)(F)C(F)(F)C(F)(F)/C=N/CCc1ccccc1
InChIInChI=1S/C12H10F7N/c13-10(14,11(15,16)12(17,18)19)8-20-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b20-8+
InChIKeyZMEUDXSOKSBVSN-DNTJNYDQSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.13
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 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine (CID 563360) is 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine is FC(F)(F)C(F)(F)C(F)(F)/C=N/CCc1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine?
The InChIKey is ZMEUDXSOKSBVSN-DNTJNYDQSA-N. The full InChI is InChI=1S/C12H10F7N/c13-10(14,11(15,16)12(17,18)19)8-20-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b20-8+.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine?
2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine has a molecular weight of 301.20 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(2-phenylethyl)butan-1-imine is sourced from PubChem (CID 563360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).