3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane

C14H20F10O — CID 88857735

IUPAC3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane
SMILESCCC(F)(F)C(F)(CC)C(F)(F)OC(F)(F)C(F)(CC)C(F)(F)CC
InChIInChI=1S/C14H20F10O/c1-5-9(15,11(17,18)7-3)13(21,22)25-14(23,24)10(16,6-2)12(19,20)8-4/h5-8H2,1-4H3
InChIKeyWFEUEWGNGBLXQR-UHFFFAOYSA-N
MW394.29 g/mol
LogP6.52
Rot. Bonds10

About 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane

3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane (PubChem CID 88857735) has the molecular formula C14H20F10O and a molecular weight of 394.29 g/mol. Its IUPAC name is 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane.

Molecular Properties

Compound Name3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane
PubChem CID88857735
Molecular FormulaC14H20F10O
Molecular Weight394.29 g/mol
Exact Mass394.14
IUPAC Name3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane
SMILESCCC(F)(F)C(F)(CC)C(F)(F)OC(F)(F)C(F)(CC)C(F)(F)CC
InChIInChI=1S/C14H20F10O/c1-5-9(15,11(17,18)7-3)13(21,22)25-14(23,24)10(16,6-2)12(19,20)8-4/h5-8H2,1-4H3
InChIKeyWFEUEWGNGBLXQR-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane?
The IUPAC name of 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane (CID 88857735) is 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane.
What is the SMILES notation for 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane?
The canonical SMILES for 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane is CCC(F)(F)C(F)(CC)C(F)(F)OC(F)(F)C(F)(CC)C(F)(F)CC.
What is the InChIKey of 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane?
The InChIKey is WFEUEWGNGBLXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F10O/c1-5-9(15,11(17,18)7-3)13(21,22)25-14(23,24)10(16,6-2)12(19,20)8-4/h5-8H2,1-4H3.
What are the key properties of 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane?
3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane has a molecular weight of 394.29 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,1,2,3,3-pentafluoropentoxy)-difluoromethyl]-3,4,4-trifluorohexane is sourced from PubChem (CID 88857735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).