1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane

C5F12O3 — CID 140581421

IUPAC1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane
SMILESFC(F)(F)OC(OC(F)(F)F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5F12O3/c6-1(7,8)2(18-3(9,10)11,19-4(12,13)14)20-5(15,16)17
InChIKeyGJSBTHWSJNRPEV-UHFFFAOYSA-N
MW336.03 g/mol
LogP3.81
Rot. Bonds3

About 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane

1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane (PubChem CID 140581421) has the molecular formula C5F12O3 and a molecular weight of 336.03 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane
PubChem CID140581421
Molecular FormulaC5F12O3
Molecular Weight336.03 g/mol
Exact Mass335.97
IUPAC Name1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane
SMILESFC(F)(F)OC(OC(F)(F)F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5F12O3/c6-1(7,8)2(18-3(9,10)11,19-4(12,13)14)20-5(15,16)17
InChIKeyGJSBTHWSJNRPEV-UHFFFAOYSA-N
XLogP3.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.03
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoro-9-[tris(trifluoromethoxy)methyl]heptadecane
CID 162167695
lithium;hydride;trifluoro(trifluoromethoxy)methane
CID 175091169
(1R)-1-bromo-1,2,2-trifluoro-1-(trifluoromethoxy)ethane
CID 51439994
1,1,1,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)-2-(trifluoromethoxy)ethane
CID 166791480
[(2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propanoyl] (2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propaneperoxoate
CID 129405214
1,1,2,2-tetrachloro-1-fluoro-2-(trifluoromethoxy)ethane
CID 15700925
1,1,1,2-tetrachloro-2-fluoro-2-(trifluoromethoxy)ethane
CID 59509986
1,1,1,2,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethoxy)propoxy]-3-(1,2,2,2-tetrafluoroethoxy)propane
CID 18671047
1,1,1,2,2,4,4,5,6,6,6-undecafluoro-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)hexane
CID 15006634
1,2,2,2-tetrafluoro-1-(trifluoromethoxy)ethanesulfonamide
CID 54257019
1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)butane
CID 2776771
3-[difluoro(trifluoromethoxy)methoxy]-2,3,3-trifluoroprop-1-ene
CID 175944751

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane?
The IUPAC name of 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane (CID 140581421) is 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane.
What is the SMILES notation for 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane?
The canonical SMILES for 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane is FC(F)(F)OC(OC(F)(F)F)(OC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane?
The InChIKey is GJSBTHWSJNRPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F12O3/c6-1(7,8)2(18-3(9,10)11,19-4(12,13)14)20-5(15,16)17.
What are the key properties of 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane?
1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane has a molecular weight of 336.03 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,2,2-tris(trifluoromethoxy)ethane is sourced from PubChem (CID 140581421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).