3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid

C10HF19O2 — CID 139972180

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid
SMILESO=C(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF19O2/c11-3(12,2(1(30)31,8(21,22)23)9(24,25)26)4(13,14)5(15,16)6(17,18)7(19,20)10(27,28)29/h(H,30,31)
InChIKeyOQGJDJHNRJJZSJ-UHFFFAOYSA-N
MW514.08 g/mol
LogP5.92
Rot. Bonds6

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid (PubChem CID 139972180) has the molecular formula C10HF19O2 and a molecular weight of 514.08 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid
PubChem CID139972180
Molecular FormulaC10HF19O2
Molecular Weight514.08 g/mol
Exact Mass513.97
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid
SMILESO=C(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10HF19O2/c11-3(12,2(1(30)31,8(21,22)23)9(24,25)26)4(13,14)5(15,16)6(17,18)7(19,20)10(27,28)29/h(H,30,31)
InChIKeyOQGJDJHNRJJZSJ-UHFFFAOYSA-N
XLogP5.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.08
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid with MolForge

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Related Compounds

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
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
2-(1,1,2,2,2-pentafluoroethyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
CID 169091830
CID 87197616
CID 87197616
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
CID 87771874
CID 87771874
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
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
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
CID 122236803
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 170845067

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid (CID 139972180) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid is O=C(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid?
The InChIKey is OQGJDJHNRJJZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HF19O2/c11-3(12,2(1(30)31,8(21,22)23)9(24,25)26)4(13,14)5(15,16)6(17,18)7(19,20)10(27,28)29/h(H,30,31).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid has a molecular weight of 514.08 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-bis(trifluoromethyl)octanoic acid is sourced from PubChem (CID 139972180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).