1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane

C16H22F11NO — CID 130418412

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

About 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane

1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane (PubChem CID 130418412) has the molecular formula C16H22F11NO and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
PubChem CID130418412
Molecular FormulaC16H22F11NO
Molecular Weight453.34 g/mol
Exact Mass453.15
IUPAC Name1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
SMILESCC(OC(C)C(F)(F)C(N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C16H22F11NO/c1-9(13(18,19)11(17)15(22,23)24)29-10(2)14(20,21)12(16(25,26)27)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3
InChIKeyUFBSLVLQSMETOM-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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane (CID 130418412) is 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane is CC(OC(C)C(F)(F)C(N1CCCCCC1)C(F)(F)F)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane?
The InChIKey is UFBSLVLQSMETOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F11NO/c1-9(13(18,19)11(17)15(22,23)24)29-10(2)14(20,21)12(16(25,26)27)28-7-5-3-4-6-8-28/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane?
1-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]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-[1,1,1,3,3-pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane is sourced from PubChem (CID 130418412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).