1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane

C16H24F9NO — CID 130418421

IUPAC1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
SMILESCC(OC(C)C(F)(C(F)N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)CF
InChIInChI=1S/C16H24F9NO/c1-10(27-11(2)15(21,22)12(18)9-17)14(20,16(23,24)25)13(19)26-7-5-3-4-6-8-26/h10-13H,3-9H2,1-2H3
InChIKeySMLHUEDFVRECRY-UHFFFAOYSA-N
MW417.36 g/mol
LogP5.17
Rot. Bonds8

About 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane

1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane (PubChem CID 130418421) has the molecular formula C16H24F9NO and a molecular weight of 417.36 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
PubChem CID130418421
Molecular FormulaC16H24F9NO
Molecular Weight417.36 g/mol
Exact Mass417.17
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
SMILESCC(OC(C)C(F)(C(F)N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)CF
InChIInChI=1S/C16H24F9NO/c1-10(27-11(2)15(21,22)12(18)9-17)14(20,16(23,24)25)13(19)26-7-5-3-4-6-8-26/h10-13H,3-9H2,1-2H3
InChIKeySMLHUEDFVRECRY-UHFFFAOYSA-N
XLogP5.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 55.17
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-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane (CID 130418421) is 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane.
What is the SMILES notation for 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane is CC(OC(C)C(F)(C(F)N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)CF.
What is the InChIKey of 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
The InChIKey is SMLHUEDFVRECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F9NO/c1-10(27-11(2)15(21,22)12(18)9-17)14(20,16(23,24)25)13(19)26-7-5-3-4-6-8-26/h10-13H,3-9H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane has a molecular weight of 417.36 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane is sourced from PubChem (CID 130418421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).