2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid

C8HF15O2 — CID 24848984

IUPAC2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25)
InChIKeyRGXLMLZPWKONOH-UHFFFAOYSA-N
MW414.06 g/mol
LogP4.45
Rot. Bonds5

About 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid

2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid (PubChem CID 24848984) has the molecular formula C8HF15O2 and a molecular weight of 414.06 g/mol. Its IUPAC name is 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid
PubChem CID24848984
Molecular FormulaC8HF15O2
Molecular Weight414.06 g/mol
Exact Mass413.97
IUPAC Name2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25)
InChIKeyRGXLMLZPWKONOH-UHFFFAOYSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.06
LogP ≤ 54.45
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 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid?
The IUPAC name of 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid (CID 24848984) is 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid.
What is the SMILES notation for 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid?
The canonical SMILES for 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid?
The InChIKey is RGXLMLZPWKONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25).
What are the key properties of 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid?
2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid has a molecular weight of 414.06 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,5,5,6,6,7,7,7-dodecafluoro-4-(trifluoromethyl)heptanoic acid is sourced from PubChem (CID 24848984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).