2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane

C9H3F16N — CID 129156377

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane
SMILESCC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H3F16N/c1-2(10,11)7(20,21)26-8(22,23)5(16,17)3(12,13)4(14,15)6(18,19)9(26,24)25/h1H3
InChIKeyGNTINMWGQOXMAA-UHFFFAOYSA-N
MW429.10 g/mol
LogP5.28
Rot. Bonds2

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane (PubChem CID 129156377) has the molecular formula C9H3F16N and a molecular weight of 429.10 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane
PubChem CID129156377
Molecular FormulaC9H3F16N
Molecular Weight429.10 g/mol
Exact Mass429.00
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane
SMILESCC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H3F16N/c1-2(10,11)7(20,21)26-8(22,23)5(16,17)3(12,13)4(14,15)6(18,19)9(26,24)25/h1H3
InChIKeyGNTINMWGQOXMAA-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.10
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane (CID 129156377) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane is CC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane?
The InChIKey is GNTINMWGQOXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F16N/c1-2(10,11)7(20,21)26-8(22,23)5(16,17)3(12,13)4(14,15)6(18,19)9(26,24)25/h1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane has a molecular weight of 429.10 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-1-(1,1,2,2-tetrafluoropropyl)azepane is sourced from PubChem (CID 129156377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).