1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane

C14H18F11NO — CID 130418368

IUPAC1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C14H18F11NO/c15-9(13(20,21)22)11(16,17)7-27-8-12(18,19)10(14(23,24)25)26-5-3-1-2-4-6-26/h9-10H,1-8H2
InChIKeyCSUMXJHVJYBWSC-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.98
Rot. Bonds7

About 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane

1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane (PubChem CID 130418368) has the molecular formula C14H18F11NO and a molecular weight of 425.28 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
PubChem CID130418368
Molecular FormulaC14H18F11NO
Molecular Weight425.28 g/mol
Exact Mass425.12
IUPAC Name1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane
SMILESFC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C14H18F11NO/c15-9(13(20,21)22)11(16,17)7-27-8-12(18,19)10(14(23,24)25)26-5-3-1-2-4-6-26/h9-10H,1-8H2
InChIKeyCSUMXJHVJYBWSC-UHFFFAOYSA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.98
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-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane (CID 130418368) is 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane is FC(C(F)(F)F)C(F)(F)COCC(F)(F)C(N1CCCCCC1)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
The InChIKey is CSUMXJHVJYBWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F11NO/c15-9(13(20,21)22)11(16,17)7-27-8-12(18,19)10(14(23,24)25)26-5-3-1-2-4-6-26/h9-10H,1-8H2.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane?
1-[1,1,1,3,3-pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane has a molecular weight of 425.28 g/mol, XLogP of 4.98, 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-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]azepane is sourced from PubChem (CID 130418368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).