2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid

C8HF15O2 — CID 102507978

IUPAC2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid
SMILESO=C(O)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF15O2/c9-2(1(24)25,5(12,13)14)4(10,11)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25)
InChIKeyXREGJQQQMQWWNN-UHFFFAOYSA-N
MW414.06 g/mol
LogP4.65
Rot. Bonds3

About 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid

2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid (PubChem CID 102507978) has the molecular formula C8HF15O2 and a molecular weight of 414.06 g/mol. Its IUPAC name is 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid
PubChem CID102507978
Molecular FormulaC8HF15O2
Molecular Weight414.06 g/mol
Exact Mass413.97
IUPAC Name2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid
SMILESO=C(O)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF15O2/c9-2(1(24)25,5(12,13)14)4(10,11)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25)
InChIKeyXREGJQQQMQWWNN-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

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Related Compounds

2,3,3,4,4,5,6,6,8,8,8-undecafluoro-2-[1,1,1,2,3,3,5,5,5-nonafluoro-4,4-bis(trifluoromethyl)pentan-2-yl]-5,7,7-tris(trifluoromethyl)octanoic acid
CID 139774778
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-octatriacontafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)icosanoic acid
CID 139774776
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
CID 169091833
2-(1,1,2,2,2-pentafluoroethyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
CID 169091830
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-2-(1,1,2,2,2-pentafluoroethyl)propanedioic acid
CID 169091840
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
CID 85392225
CID 85392225
2,2-difluoropropanedioic acid
CID 10130002
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516

Frequently Asked Questions

What is the IUPAC name of 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid?
The IUPAC name of 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid (CID 102507978) is 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid?
The canonical SMILES for 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid is O=C(O)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid?
The InChIKey is XREGJQQQMQWWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF15O2/c9-2(1(24)25,5(12,13)14)4(10,11)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25).
What are the key properties of 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid?
2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid has a molecular weight of 414.06 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,5,5,5-hexafluoro-2,4,4-tris(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 102507978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).