1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane

C15H20F9NO — CID 130427253

IUPAC1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane
SMILESFC(N1CCCCCC1)C(F)(F)C1CCC(C(F)(F)C(F)C(F)(F)F)O1
InChIInChI=1S/C15H20F9NO/c16-11(15(22,23)24)13(18,19)9-5-6-10(26-9)14(20,21)12(17)25-7-3-1-2-4-8-25/h9-12H,1-8H2
InChIKeyGTLUWMFCKYWGGA-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.88
Rot. Bonds5

About 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane

1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane (PubChem CID 130427253) has the molecular formula C15H20F9NO and a molecular weight of 401.31 g/mol. Its IUPAC name is 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane.

Molecular Properties

Compound Name1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane
PubChem CID130427253
Molecular FormulaC15H20F9NO
Molecular Weight401.31 g/mol
Exact Mass401.14
IUPAC Name1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane
SMILESFC(N1CCCCCC1)C(F)(F)C1CCC(C(F)(F)C(F)C(F)(F)F)O1
InChIInChI=1S/C15H20F9NO/c16-11(15(22,23)24)13(18,19)9-5-6-10(26-9)14(20,21)12(17)25-7-3-1-2-4-8-25/h9-12H,1-8H2
InChIKeyGTLUWMFCKYWGGA-UHFFFAOYSA-N
XLogP4.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane?
The IUPAC name of 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane (CID 130427253) is 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane.
What is the SMILES notation for 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane?
The canonical SMILES for 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane is FC(N1CCCCCC1)C(F)(F)C1CCC(C(F)(F)C(F)C(F)(F)F)O1.
What is the InChIKey of 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane?
The InChIKey is GTLUWMFCKYWGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F9NO/c16-11(15(22,23)24)13(18,19)9-5-6-10(26-9)14(20,21)12(17)25-7-3-1-2-4-8-25/h9-12H,1-8H2.
What are the key properties of 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane?
1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane has a molecular weight of 401.31 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2,2-trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane is sourced from PubChem (CID 130427253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).