3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine

C10H8F5N — CID 135011007

IUPAC3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine
SMILESFC(F)(F)C(F)(F)C/C=N/c1ccccc1
InChIInChI=1S/C10H8F5N/c11-9(12,10(13,14)15)6-7-16-8-4-2-1-3-5-8/h1-5,7H,6H2/b16-7+
InChIKeyOVICMAQBIZEYKR-FRKPEAEDSA-N
MW237.17 g/mol
LogP3.98
Rot. Bonds3

About 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine

3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine (PubChem CID 135011007) has the molecular formula C10H8F5N and a molecular weight of 237.17 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine
PubChem CID135011007
Molecular FormulaC10H8F5N
Molecular Weight237.17 g/mol
Exact Mass237.06
IUPAC Name3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine
SMILESFC(F)(F)C(F)(F)C/C=N/c1ccccc1
InChIInChI=1S/C10H8F5N/c11-9(12,10(13,14)15)6-7-16-8-4-2-1-3-5-8/h1-5,7H,6H2/b16-7+
InChIKeyOVICMAQBIZEYKR-FRKPEAEDSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 53.98
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-phenylbutan-1-imine?
The IUPAC name of 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine (CID 135011007) is 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine?
The canonical SMILES for 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine is FC(F)(F)C(F)(F)C/C=N/c1ccccc1.
What is the InChIKey of 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine?
The InChIKey is OVICMAQBIZEYKR-FRKPEAEDSA-N. The full InChI is InChI=1S/C10H8F5N/c11-9(12,10(13,14)15)6-7-16-8-4-2-1-3-5-8/h1-5,7H,6H2/b16-7+.
What are the key properties of 3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine?
3,3,4,4,4-pentafluoro-N-phenylbutan-1-imine has a molecular weight of 237.17 g/mol, XLogP of 3.98, 3 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-phenylbutan-1-imine is sourced from PubChem (CID 135011007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).