3,4,4,4-tetrafluoro-2-methylidenebutanoic acid

C5H4F4O2 — CID 22234915

IUPAC3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)C(F)(F)F
InChIInChI=1S/C5H4F4O2/c1-2(4(10)11)3(6)5(7,8)9/h3H,1H2,(H,10,11)
InChIKeyMOSFIKBQWVZLES-UHFFFAOYSA-N
MW172.08 g/mol
LogP1.53
Rot. Bonds2

About 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid

3,4,4,4-tetrafluoro-2-methylidenebutanoic acid (PubChem CID 22234915) has the molecular formula C5H4F4O2 and a molecular weight of 172.08 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
PubChem CID22234915
Molecular FormulaC5H4F4O2
Molecular Weight172.08 g/mol
Exact Mass172.01
IUPAC Name3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)C(F)(F)F
InChIInChI=1S/C5H4F4O2/c1-2(4(10)11)3(6)5(7,8)9/h3H,1H2,(H,10,11)
InChIKeyMOSFIKBQWVZLES-UHFFFAOYSA-N
XLogP1.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.08
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
The IUPAC name of 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid (CID 22234915) is 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
The canonical SMILES for 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid is C=C(C(=O)O)C(F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
The InChIKey is MOSFIKBQWVZLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F4O2/c1-2(4(10)11)3(6)5(7,8)9/h3H,1H2,(H,10,11).
What are the key properties of 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
3,4,4,4-tetrafluoro-2-methylidenebutanoic acid has a molecular weight of 172.08 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 22234915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).