4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid

C6H5F7O2 — CID 2776799

IUPAC4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
SMILESO=C(O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H2,(H,14,15)
InChIKeyZKMKCYOZMOVHGJ-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.68
Rot. Bonds3

About 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid

4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid (PubChem CID 2776799) has the molecular formula C6H5F7O2 and a molecular weight of 242.09 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
PubChem CID2776799
Molecular FormulaC6H5F7O2
Molecular Weight242.09 g/mol
Exact Mass242.02
IUPAC Name4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
SMILESO=C(O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H2,(H,14,15)
InChIKeyZKMKCYOZMOVHGJ-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid?
The IUPAC name of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid (CID 2776799) is 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid is O=C(O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid?
The InChIKey is ZKMKCYOZMOVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H2,(H,14,15).
What are the key properties of 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid?
4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid has a molecular weight of 242.09 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 2776799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).