4,4,4-trifluoro-2-methylbutanoic acid

C5H7F3O2 — CID 2775536

IUPAC4,4,4-trifluoro-2-methylbutanoic acid
SMILESCC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyOBUKEMPWKGDRJV-UHFFFAOYSA-N
MW156.10 g/mol
LogP1.66
Rot. Bonds2

About 4,4,4-trifluoro-2-methylbutanoic acid

4,4,4-trifluoro-2-methylbutanoic acid (PubChem CID 2775536) has the molecular formula C5H7F3O2 and a molecular weight of 156.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylbutanoic acid
PubChem CID2775536
Molecular FormulaC5H7F3O2
Molecular Weight156.10 g/mol
Exact Mass156.04
IUPAC Name4,4,4-trifluoro-2-methylbutanoic acid
SMILESCC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyOBUKEMPWKGDRJV-UHFFFAOYSA-N
XLogP1.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-methylbutanoic acid (CID 2775536) is 4,4,4-trifluoro-2-methylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-methylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-methylbutanoic acid is CC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 4,4,4-trifluoro-2-methylbutanoic acid?
The InChIKey is OBUKEMPWKGDRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 4,4,4-trifluoro-2-methylbutanoic acid?
4,4,4-trifluoro-2-methylbutanoic acid has a molecular weight of 156.10 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methylbutanoic acid is sourced from PubChem (CID 2775536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).