2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane

C8H9F9 — CID 13047336

IUPAC2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane
SMILESCC(CCC(F)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9/c1-4(7(12,13)14)2-3-6(11,5(9)10)8(15,16)17/h4-5H,2-3H2,1H3
InChIKeyKKOWXABILQYWTG-UHFFFAOYSA-N
MW276.14 g/mol
LogP4.50
Rot. Bonds4

About 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane

2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane (PubChem CID 13047336) has the molecular formula C8H9F9 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane.

Molecular Properties

Compound Name2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane
PubChem CID13047336
Molecular FormulaC8H9F9
Molecular Weight276.14 g/mol
Exact Mass276.06
IUPAC Name2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane
SMILESCC(CCC(F)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9/c1-4(7(12,13)14)2-3-6(11,5(9)10)8(15,16)17/h4-5H,2-3H2,1H3
InChIKeyKKOWXABILQYWTG-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane?
The IUPAC name of 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane (CID 13047336) is 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane.
What is the SMILES notation for 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane?
The canonical SMILES for 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane is CC(CCC(F)(C(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane?
The InChIKey is KKOWXABILQYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9/c1-4(7(12,13)14)2-3-6(11,5(9)10)8(15,16)17/h4-5H,2-3H2,1H3.
What are the key properties of 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane?
2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane has a molecular weight of 276.14 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,1,1,2,6,6,6-heptafluoro-5-methylhexane is sourced from PubChem (CID 13047336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).