3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid

C6H4F6O2 — CID 18790377

IUPAC3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(3(13)14)5(9,4(7)8)6(10,11)12/h4H,1H2,(H,13,14)
InChIKeyCBUQOAVGZJZDBJ-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.16
Rot. Bonds3

About 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid

3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid (PubChem CID 18790377) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
PubChem CID18790377
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-2(3(13)14)5(9,4(7)8)6(10,11)12/h4H,1H2,(H,13,14)
InChIKeyCBUQOAVGZJZDBJ-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.16
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-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
The IUPAC name of 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid (CID 18790377) is 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid.
What is the SMILES notation for 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
The canonical SMILES for 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid is C=C(C(=O)O)C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
The InChIKey is CBUQOAVGZJZDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-2(3(13)14)5(9,4(7)8)6(10,11)12/h4H,1H2,(H,13,14).
What are the key properties of 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid?
3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid has a molecular weight of 222.08 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid is sourced from PubChem (CID 18790377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).