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

C16H22F11NO — CID 130418404

IUPAC1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
SMILESCC(OC(C)C(F)(C(F)N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H22F11NO/c1-9(29-10(2)14(20,21)11(17)15(22,23)24)13(19,16(25,26)27)12(18)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3
InChIKeyWONNBRCIPBSTRB-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.76
Rot. Bonds7

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

1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane (PubChem CID 130418404) has the molecular formula C16H22F11NO and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
PubChem CID130418404
Molecular FormulaC16H22F11NO
Molecular Weight453.34 g/mol
Exact Mass453.15
IUPAC Name1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
SMILESCC(OC(C)C(F)(C(F)N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H22F11NO/c1-9(29-10(2)14(20,21)11(17)15(22,23)24)13(19,16(25,26)27)12(18)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3
InChIKeyWONNBRCIPBSTRB-UHFFFAOYSA-N
XLogP5.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.76
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-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
The IUPAC name of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane (CID 130418404) is 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane.
What is the SMILES notation for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
The canonical SMILES for 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane is CC(OC(C)C(F)(C(F)N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
The InChIKey is WONNBRCIPBSTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F11NO/c1-9(29-10(2)14(20,21)11(17)15(22,23)24)13(19,16(25,26)27)12(18)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane?
1-[1,2-difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane has a molecular weight of 453.34 g/mol, XLogP of 5.76, 7 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-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane is sourced from PubChem (CID 130418404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).