2-(1,1,2,3,3,3-hexafluoropropyl)oxepane

C9H12F6O — CID 13451014

IUPAC2-(1,1,2,3,3,3-hexafluoropropyl)oxepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCCCCO1
InChIInChI=1S/C9H12F6O/c10-7(9(13,14)15)8(11,12)6-4-2-1-3-5-16-6/h6-7H,1-5H2
InChIKeyBVBSXBCUWFCNPN-UHFFFAOYSA-N
MW250.18 g/mol
LogP3.48
Rot. Bonds2

About 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane

2-(1,1,2,3,3,3-hexafluoropropyl)oxepane (PubChem CID 13451014) has the molecular formula C9H12F6O and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane.

Molecular Properties

Compound Name2-(1,1,2,3,3,3-hexafluoropropyl)oxepane
PubChem CID13451014
Molecular FormulaC9H12F6O
Molecular Weight250.18 g/mol
Exact Mass250.08
IUPAC Name2-(1,1,2,3,3,3-hexafluoropropyl)oxepane
SMILESFC(C(F)(F)F)C(F)(F)C1CCCCCO1
InChIInChI=1S/C9H12F6O/c10-7(9(13,14)15)8(11,12)6-4-2-1-3-5-16-6/h6-7H,1-5H2
InChIKeyBVBSXBCUWFCNPN-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane?
The IUPAC name of 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane (CID 13451014) is 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane.
What is the SMILES notation for 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane?
The canonical SMILES for 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane is FC(C(F)(F)F)C(F)(F)C1CCCCCO1.
What is the InChIKey of 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane?
The InChIKey is BVBSXBCUWFCNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O/c10-7(9(13,14)15)8(11,12)6-4-2-1-3-5-16-6/h6-7H,1-5H2.
What are the key properties of 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane?
2-(1,1,2,3,3,3-hexafluoropropyl)oxepane has a molecular weight of 250.18 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,3,3,3-hexafluoropropyl)oxepane is sourced from PubChem (CID 13451014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).