3,3-difluoro-2-methylbutanoic acid

C5H8F2O2 — CID 105427955

IUPAC3,3-difluoro-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)(F)F
InChIInChI=1S/C5H8F2O2/c1-3(4(8)9)5(2,6)7/h3H,1-2H3,(H,8,9)
InChIKeyUPSSYIZYZMXRTP-UHFFFAOYSA-N
MW138.11 g/mol
LogP1.36
Rot. Bonds2

About 3,3-difluoro-2-methylbutanoic acid

3,3-difluoro-2-methylbutanoic acid (PubChem CID 105427955) has the molecular formula C5H8F2O2 and a molecular weight of 138.11 g/mol. Its IUPAC name is 3,3-difluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-methylbutanoic acid
PubChem CID105427955
Molecular FormulaC5H8F2O2
Molecular Weight138.11 g/mol
Exact Mass138.05
IUPAC Name3,3-difluoro-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)(F)F
InChIInChI=1S/C5H8F2O2/c1-3(4(8)9)5(2,6)7/h3H,1-2H3,(H,8,9)
InChIKeyUPSSYIZYZMXRTP-UHFFFAOYSA-N
XLogP1.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.11
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methylbutanoic acid?
The IUPAC name of 3,3-difluoro-2-methylbutanoic acid (CID 105427955) is 3,3-difluoro-2-methylbutanoic acid.
What is the SMILES notation for 3,3-difluoro-2-methylbutanoic acid?
The canonical SMILES for 3,3-difluoro-2-methylbutanoic acid is CC(C(=O)O)C(C)(F)F.
What is the InChIKey of 3,3-difluoro-2-methylbutanoic acid?
The InChIKey is UPSSYIZYZMXRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O2/c1-3(4(8)9)5(2,6)7/h3H,1-2H3,(H,8,9).
What are the key properties of 3,3-difluoro-2-methylbutanoic acid?
3,3-difluoro-2-methylbutanoic acid has a molecular weight of 138.11 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methylbutanoic acid is sourced from PubChem (CID 105427955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).