4,4,4-trifluorobutanoic acid

C4H5F3O2 — CID 2777085

IUPAC4,4,4-trifluorobutanoic acid
SMILESO=C(O)CCC(F)(F)F
InChIInChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyWTUCTMYLCMVYEX-UHFFFAOYSA-N
MW142.08 g/mol
LogP1.41
Rot. Bonds2

About 4,4,4-trifluorobutanoic acid

4,4,4-trifluorobutanoic acid (PubChem CID 2777085) has the molecular formula C4H5F3O2 and a molecular weight of 142.08 g/mol. Its IUPAC name is 4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluorobutanoic acid
PubChem CID2777085
Molecular FormulaC4H5F3O2
Molecular Weight142.08 g/mol
Exact Mass142.02
IUPAC Name4,4,4-trifluorobutanoic acid
SMILESO=C(O)CCC(F)(F)F
InChIInChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyWTUCTMYLCMVYEX-UHFFFAOYSA-N
XLogP1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.08
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutanoic acid?
The IUPAC name of 4,4,4-trifluorobutanoic acid (CID 2777085) is 4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 4,4,4-trifluorobutanoic acid?
The canonical SMILES for 4,4,4-trifluorobutanoic acid is O=C(O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutanoic acid?
The InChIKey is WTUCTMYLCMVYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 4,4,4-trifluorobutanoic acid?
4,4,4-trifluorobutanoic acid has a molecular weight of 142.08 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 2777085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).