1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane

C13H12F16O4 — CID 15155951

IUPAC1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane
SMILESFC(F)C(F)(F)OCC(COC(F)(F)C(F)F)(COC(F)(F)C(F)F)COC(F)(F)C(F)F
InChIInChI=1S/C13H12F16O4/c14-5(15)10(22,23)30-1-9(2-31-11(24,25)6(16)17,3-32-12(26,27)7(18)19)4-33-13(28,29)8(20)21/h5-8H,1-4H2
InChIKeyQJSNTWXSADIJLN-UHFFFAOYSA-N
MW536.20 g/mol
LogP5.47
Rot. Bonds16

About 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane

1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane (PubChem CID 15155951) has the molecular formula C13H12F16O4 and a molecular weight of 536.20 g/mol. Its IUPAC name is 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane.

Molecular Properties

Compound Name1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane
PubChem CID15155951
Molecular FormulaC13H12F16O4
Molecular Weight536.20 g/mol
Exact Mass536.05
IUPAC Name1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane
SMILESFC(F)C(F)(F)OCC(COC(F)(F)C(F)F)(COC(F)(F)C(F)F)COC(F)(F)C(F)F
InChIInChI=1S/C13H12F16O4/c14-5(15)10(22,23)30-1-9(2-31-11(24,25)6(16)17,3-32-12(26,27)7(18)19)4-33-13(28,29)8(20)21/h5-8H,1-4H2
InChIKeyQJSNTWXSADIJLN-UHFFFAOYSA-N
XLogP5.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.20
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)pentane;1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane
CID 90942370
3-(1,1,2,2-tetrafluoroethoxymethyl)pentane
CID 139669688
1-chloro-4-[3,3-dimethyl-4-(1,1,2,2-tetrafluoroethoxy)butan-2-yl]benzene
CID 151584403
1,1,2,3,3-pentafluoro-1-(2,2,2-trifluoroethoxy)propane
CID 171776185
(2R)-1,1,1,2,3,3-hexafluoro-3-(2,2,2-trifluoroethoxy)propane
CID 97291102
2-bromo-1,1,2-trifluoro-1-(2,2,2-trifluoroethoxy)ethane
CID 86205974
(2S)-1,1,1,2,3,3-hexafluoro-4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454452
(2R)-1,1,1,2,3,3-hexafluoro-4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454448
1,1,2,2-tetrafluoro-1-(2-fluoroethoxymethoxy)ethane;1,1,1-trifluoro-2-(2,2,2-trifluoroethoxymethoxy)ethane
CID 88850835
1-(2-ethylsulfanylethoxy)-1,1,2,2-tetrafluoroethane
CID 139683206
(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid
CID 162455178
1-(oxiran-2-ylmethoxy)-3-(1,1,2,2-tetrafluoroethoxy)propan-2-ol
CID 139989474

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane?
The IUPAC name of 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane (CID 15155951) is 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane.
What is the SMILES notation for 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane?
The canonical SMILES for 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane is FC(F)C(F)(F)OCC(COC(F)(F)C(F)F)(COC(F)(F)C(F)F)COC(F)(F)C(F)F.
What is the InChIKey of 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane?
The InChIKey is QJSNTWXSADIJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F16O4/c14-5(15)10(22,23)30-1-9(2-31-11(24,25)6(16)17,3-32-12(26,27)7(18)19)4-33-13(28,29)8(20)21/h5-8H,1-4H2.
What are the key properties of 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane?
1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane has a molecular weight of 536.20 g/mol, XLogP of 5.47, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1,2,2-tetrafluoroethoxy)-2,2-bis(1,1,2,2-tetrafluoroethoxymethyl)propane is sourced from PubChem (CID 15155951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).