2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine

C16H10F14N2 — CID 59157241

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine
SMILESC/N=C(\c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F14N2/c1-31-9(11(17,18)13(21,22)15(25,26)27)7-3-5-8(6-4-7)10(32-2)12(19,20)14(23,24)16(28,29)30/h3-6H,1-2H3/b31-9+,32-10+
InChIKeyPAUWOYYBJCJJNJ-BQVZVJNFSA-N
MW496.24 g/mol
LogP6.19
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine

2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine (PubChem CID 59157241) has the molecular formula C16H10F14N2 and a molecular weight of 496.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine
PubChem CID59157241
Molecular FormulaC16H10F14N2
Molecular Weight496.24 g/mol
Exact Mass496.06
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine
SMILESC/N=C(\c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F14N2/c1-31-9(11(17,18)13(21,22)15(25,26)27)7-3-5-8(6-4-7)10(32-2)12(19,20)14(23,24)16(28,29)30/h3-6H,1-2H3/b31-9+,32-10+
InChIKeyPAUWOYYBJCJJNJ-BQVZVJNFSA-N
XLogP6.19
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.24
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine (CID 59157241) is 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine is C/N=C(\c1ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine?
The InChIKey is PAUWOYYBJCJJNJ-BQVZVJNFSA-N. The full InChI is InChI=1S/C16H10F14N2/c1-31-9(11(17,18)13(21,22)15(25,26)27)7-3-5-8(6-4-7)10(32-2)12(19,20)14(23,24)16(28,29)30/h3-6H,1-2H3/b31-9+,32-10+.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine?
2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine has a molecular weight of 496.24 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]-N-methylbutan-1-imine is sourced from PubChem (CID 59157241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).