2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate

C10H11F9O6 — CID 20733514

IUPAC2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate
SMILESCOC(C)(COC(=O)C(OC(F)(F)F)(OC(F)(F)F)C(F)(F)F)OC
InChIInChI=1S/C10H11F9O6/c1-6(21-2,22-3)4-23-5(20)7(8(11,12)13,24-9(14,15)16)25-10(17,18)19/h4H2,1-3H3
InChIKeyQBYLUHSLSSXWBB-UHFFFAOYSA-N
MW398.17 g/mol
LogP2.87
Rot. Bonds7

About 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate

2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate (PubChem CID 20733514) has the molecular formula C10H11F9O6 and a molecular weight of 398.17 g/mol. Its IUPAC name is 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate.

Molecular Properties

Compound Name2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate
PubChem CID20733514
Molecular FormulaC10H11F9O6
Molecular Weight398.17 g/mol
Exact Mass398.04
IUPAC Name2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate
SMILESCOC(C)(COC(=O)C(OC(F)(F)F)(OC(F)(F)F)C(F)(F)F)OC
InChIInChI=1S/C10H11F9O6/c1-6(21-2,22-3)4-23-5(20)7(8(11,12)13,24-9(14,15)16)25-10(17,18)19/h4H2,1-3H3
InChIKeyQBYLUHSLSSXWBB-UHFFFAOYSA-N
XLogP2.87
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate?
The IUPAC name of 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate (CID 20733514) is 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate.
What is the SMILES notation for 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate?
The canonical SMILES for 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate is COC(C)(COC(=O)C(OC(F)(F)F)(OC(F)(F)F)C(F)(F)F)OC.
What is the InChIKey of 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate?
The InChIKey is QBYLUHSLSSXWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F9O6/c1-6(21-2,22-3)4-23-5(20)7(8(11,12)13,24-9(14,15)16)25-10(17,18)19/h4H2,1-3H3.
What are the key properties of 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate?
2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate has a molecular weight of 398.17 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxypropyl 3,3,3-trifluoro-2,2-bis(trifluoromethoxy)propanoate is sourced from PubChem (CID 20733514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).