2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid

C8HF15O2 — CID 138396445

IUPAC2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid
SMILESO=C(O)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O2/c9-2(10,1(24)25)3(6(15,16)17,7(18,19)20)4(11,12)5(13,14)8(21,22)23/h(H,24,25)
InChIKeyQTNXQUUMDZPDRJ-UHFFFAOYSA-N
MW414.06 g/mol
LogP4.65
Rot. Bonds4

About 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid

2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid (PubChem CID 138396445) has the molecular formula C8HF15O2 and a molecular weight of 414.06 g/mol. Its IUPAC name is 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid
PubChem CID138396445
Molecular FormulaC8HF15O2
Molecular Weight414.06 g/mol
Exact Mass413.97
IUPAC Name2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid
SMILESO=C(O)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O2/c9-2(10,1(24)25)3(6(15,16)17,7(18,19)20)4(11,12)5(13,14)8(21,22)23/h(H,24,25)
InChIKeyQTNXQUUMDZPDRJ-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.06
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid?
The IUPAC name of 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid (CID 138396445) is 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid.
What is the SMILES notation for 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid?
The canonical SMILES for 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid is O=C(O)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid?
The InChIKey is QTNXQUUMDZPDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(6(15,16)17,7(18,19)20)4(11,12)5(13,14)8(21,22)23/h(H,24,25).
What are the key properties of 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid?
2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid has a molecular weight of 414.06 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5,6,6,6-nonafluoro-3,3-bis(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 138396445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).