2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane

C3H2F6O2 — CID 44630761

IUPAC2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane
SMILES[2H]OC(O[2H])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H/i10D,11D
InChIKeyAKVXSYUWYXOLMY-MIBQVNFTSA-N
MW186.05 g/mol
LogP0.79
Rot. Bonds2

About 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane

2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane (PubChem CID 44630761) has the molecular formula C3H2F6O2 and a molecular weight of 186.05 g/mol. Its IUPAC name is 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane.

Molecular Properties

Compound Name2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane
PubChem CID44630761
Molecular FormulaC3H2F6O2
Molecular Weight186.05 g/mol
Exact Mass186.01
IUPAC Name2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane
SMILES[2H]OC(O[2H])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H/i10D,11D
InChIKeyAKVXSYUWYXOLMY-MIBQVNFTSA-N
XLogP0.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane?
The IUPAC name of 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane (CID 44630761) is 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane.
What is the SMILES notation for 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane?
The canonical SMILES for 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane is [2H]OC(O[2H])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane?
The InChIKey is AKVXSYUWYXOLMY-MIBQVNFTSA-N. The full InChI is InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H/i10D,11D.
What are the key properties of 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane?
2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane has a molecular weight of 186.05 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuteriooxy-1,1,1,3,3,3-hexafluoropropane is sourced from PubChem (CID 44630761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).