3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane

C9H6F14O — CID 58114556

IUPAC3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane
SMILESCC(F)(F)COC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F14O/c1-4(11,12)2-24-5(13,3(10)6(14,15)16)7(17,8(18,19)20)9(21,22)23/h3H,2H2,1H3
InChIKeySMFUTJDLFYJDHG-UHFFFAOYSA-N
MW396.12 g/mol
LogP5.06
Rot. Bonds5

About 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane

3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane (PubChem CID 58114556) has the molecular formula C9H6F14O and a molecular weight of 396.12 g/mol. Its IUPAC name is 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane
PubChem CID58114556
Molecular FormulaC9H6F14O
Molecular Weight396.12 g/mol
Exact Mass396.02
IUPAC Name3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane
SMILESCC(F)(F)COC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F14O/c1-4(11,12)2-24-5(13,3(10)6(14,15)16)7(17,8(18,19)20)9(21,22)23/h3H,2H2,1H3
InChIKeySMFUTJDLFYJDHG-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.12
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
The IUPAC name of 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane (CID 58114556) is 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane.
What is the SMILES notation for 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
The canonical SMILES for 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane is CC(F)(F)COC(F)(C(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
The InChIKey is SMFUTJDLFYJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F14O/c1-4(11,12)2-24-5(13,3(10)6(14,15)16)7(17,8(18,19)20)9(21,22)23/h3H,2H2,1H3.
What are the key properties of 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane?
3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane has a molecular weight of 396.12 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropoxy)-1,1,1,2,3,4,5,5,5-nonafluoro-2-(trifluoromethyl)pentane is sourced from PubChem (CID 58114556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).