1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane

C9H17F3O2 — CID 58871487

IUPAC1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane
SMILESCC(C)OC(CC(F)(F)F)OC(C)C
InChIInChI=1S/C9H17F3O2/c1-6(2)13-8(14-7(3)4)5-9(10,11)12/h6-8H,5H2,1-4H3
InChIKeyVRMNFPMFLCSJJA-UHFFFAOYSA-N
MW214.23 g/mol
LogP3.11
Rot. Bonds5

About 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane

1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane (PubChem CID 58871487) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane
PubChem CID58871487
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane
SMILESCC(C)OC(CC(F)(F)F)OC(C)C
InChIInChI=1S/C9H17F3O2/c1-6(2)13-8(14-7(3)4)5-9(10,11)12/h6-8H,5H2,1-4H3
InChIKeyVRMNFPMFLCSJJA-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
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 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane?
The IUPAC name of 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane (CID 58871487) is 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane.
What is the SMILES notation for 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane?
The canonical SMILES for 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane is CC(C)OC(CC(F)(F)F)OC(C)C.
What is the InChIKey of 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane?
The InChIKey is VRMNFPMFLCSJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-6(2)13-8(14-7(3)4)5-9(10,11)12/h6-8H,5H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane?
1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane has a molecular weight of 214.23 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,3-di(propan-2-yloxy)propane is sourced from PubChem (CID 58871487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).