1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane

C16H20F11NO — CID 130427252

IUPAC1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)O1
InChIInChI=1S/C16H20F11NO/c17-11(15(22,23)24)13(18,19)9-5-6-10(29-9)14(20,21)12(16(25,26)27)28-7-3-1-2-4-8-28/h9-12H,1-8H2
InChIKeyDGHWQLBMBDGPIW-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.51
Rot. Bonds5

About 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane

1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane (PubChem CID 130427252) has the molecular formula C16H20F11NO and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane.

Molecular Properties

Compound Name1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
PubChem CID130427252
Molecular FormulaC16H20F11NO
Molecular Weight451.32 g/mol
Exact Mass451.14
IUPAC Name1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)O1
InChIInChI=1S/C16H20F11NO/c17-11(15(22,23)24)13(18,19)9-5-6-10(29-9)14(20,21)12(16(25,26)27)28-7-3-1-2-4-8-28/h9-12H,1-8H2
InChIKeyDGHWQLBMBDGPIW-UHFFFAOYSA-N
XLogP5.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
CID 130418409
1-[1,1,1,3,3-Pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
CID 130418412
1-[1,2,3,3,3-Pentafluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propyl]azepane
CID 130427245
1-[1,2,2-Trifluoro-2-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]ethyl]azepane
CID 130427253
1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]-N,N-bis(trifluoromethyl)propan-2-amine
CID 130427256
1-[1,1,1,3,3-Pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]pyrrolidine
CID 130427259
1-[1,2,2-Trifluoro-2-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]ethyl]azepane
CID 130427265
1-[1,1,1,3,3-Pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine
CID 130427277
1-[1,1,1,3,3-Pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]piperidine
CID 130427290
1-[1,1,1,3,3-Pentafluoro-3-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]azepane
CID 130427295
N-[2-[5-[2-[bis(1,1,2,2,3,3,3-heptafluoropropyl)amino]-1,1,2-trifluoroethyl]oxolan-2-yl]-1,2,2-trifluoroethyl]-1,1,2,2,3,3,3-heptafluoro-N-(1,1,2,2,3,3,3-heptafluoropropyl)propan-1-amine
CID 137440885
1-[1,1-Difluoro-1-[6-(1,1,2,3,3,3-hexafluoropropyl)oxan-2-yl]propan-2-yl]pyrrolidine
CID 160288997

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
The IUPAC name of 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane (CID 130427252) is 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane.
What is the SMILES notation for 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
The canonical SMILES for 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane is FC(C(F)(F)F)C(F)(F)C1CCC(C(F)(F)C(N2CCCCCC2)C(F)(F)F)O1.
What is the InChIKey of 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
The InChIKey is DGHWQLBMBDGPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F11NO/c17-11(15(22,23)24)13(18,19)9-5-6-10(29-9)14(20,21)12(16(25,26)27)28-7-3-1-2-4-8-28/h9-12H,1-8H2.
What are the key properties of 1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
1-[1,1,1,3,3-pentafluoro-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane has a molecular weight of 451.32 g/mol, XLogP of 5.51, 5 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-3-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane is sourced from PubChem (CID 130427252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).