3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid

C8H11F5O3 — CID 59170326

IUPAC3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OC(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O3/c1-6(2,3)16-4(5(14)15)7(9,10)8(11,12)13/h4H,1-3H3,(H,14,15)
InChIKeyPNCRIBSMKNFNDT-UHFFFAOYSA-N
MW250.16 g/mol
LogP2.45
Rot. Bonds3

About 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid

3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 59170326) has the molecular formula C8H11F5O3 and a molecular weight of 250.16 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID59170326
Molecular FormulaC8H11F5O3
Molecular Weight250.16 g/mol
Exact Mass250.06
IUPAC Name3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OC(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5O3/c1-6(2,3)16-4(5(14)15)7(9,10)8(11,12)13/h4H,1-3H3,(H,14,15)
InChIKeyPNCRIBSMKNFNDT-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 59170326) is 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OC(C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is PNCRIBSMKNFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O3/c1-6(2,3)16-4(5(14)15)7(9,10)8(11,12)13/h4H,1-3H3,(H,14,15).
What are the key properties of 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid?
3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 250.16 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 59170326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).