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

C16H23F8NO — CID 161043227

IUPAC1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
SMILESCC(N1CCCCCC1)C(F)(F)C1CCC(C(F)(F)C(F)C(F)(F)F)O1
InChIInChI=1S/C16H23F8NO/c1-10(25-8-4-2-3-5-9-25)14(18,19)11-6-7-12(26-11)15(20,21)13(17)16(22,23)24/h10-13H,2-9H2,1H3
InChIKeyKGKNRYWEZMAMBC-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.97
Rot. Bonds5

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

1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane (PubChem CID 161043227) has the molecular formula C16H23F8NO and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane.

Molecular Properties

Compound Name1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
PubChem CID161043227
Molecular FormulaC16H23F8NO
Molecular Weight397.35 g/mol
Exact Mass397.17
IUPAC Name1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane
SMILESCC(N1CCCCCC1)C(F)(F)C1CCC(C(F)(F)C(F)C(F)(F)F)O1
InChIInChI=1S/C16H23F8NO/c1-10(25-8-4-2-3-5-9-25)14(18,19)11-6-7-12(26-11)15(20,21)13(17)16(22,23)24/h10-13H,2-9H2,1H3
InChIKeyKGKNRYWEZMAMBC-UHFFFAOYSA-N
XLogP4.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
The IUPAC name of 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane (CID 161043227) is 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane.
What is the SMILES notation for 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
The canonical SMILES for 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane is CC(N1CCCCCC1)C(F)(F)C1CCC(C(F)(F)C(F)C(F)(F)F)O1.
What is the InChIKey of 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
The InChIKey is KGKNRYWEZMAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F8NO/c1-10(25-8-4-2-3-5-9-25)14(18,19)11-6-7-12(26-11)15(20,21)13(17)16(22,23)24/h10-13H,2-9H2,1H3.
What are the key properties of 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane?
1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane has a molecular weight of 397.35 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoro-1-[5-(1,1,2,3,3,3-hexafluoropropyl)oxolan-2-yl]propan-2-yl]azepane is sourced from PubChem (CID 161043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).