4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid

C7H3F9O2 — CID 18751529

IUPAC4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid
SMILESC=C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H3F9O2/c1-2(3(17)18)4(5(8,9)10,6(11,12)13)7(14,15)16/h1H2,(H,17,18)
InChIKeyZVWZJWMGMYUWCQ-UHFFFAOYSA-N
MW290.08 g/mol
LogP3.30
Rot. Bonds2

About 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid

4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid (PubChem CID 18751529) has the molecular formula C7H3F9O2 and a molecular weight of 290.08 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid
PubChem CID18751529
Molecular FormulaC7H3F9O2
Molecular Weight290.08 g/mol
Exact Mass290.00
IUPAC Name4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid
SMILESC=C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H3F9O2/c1-2(3(17)18)4(5(8,9)10,6(11,12)13)7(14,15)16/h1H2,(H,17,18)
InChIKeyZVWZJWMGMYUWCQ-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 53.30
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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Related Compounds

4,4,4-Trifluoro-2-methylenebutanoic acid
CID 19784041
3,3,4,4,4-Pentafluoro-2-methylidenebutanoic acid
CID 11148186
3-(Difluoromethyl)-3,4,4,4-tetrafluoro-2-methylidenebutanoic acid
CID 18790377
3,3,4-Trifluoro-2-methylidenebutanoic acid
CID 19604746
4,4-Difluoro-2-methylidenebutanoic acid
CID 19760808
3,3-Difluoro-2-methylidenebutanoic acid
CID 19901713
4,4,4-Trifluoro-2-methylidene-3-(trifluoromethyl)butanoic acid
CID 21848865
4,4,4-Trifluoro-3-methyl-2-methylidene-3-(trifluoromethyl)butanoic acid
CID 21880467
3,4,4,4-Tetrafluoro-2-methylidene-3-(trifluoromethyl)butanoic acid
CID 21918069
3,4,4,4-Tetrafluoro-2-methylidenebutanoic acid
CID 22234915
3,4,4-Trifluoro-2-methylidenebutanoic acid
CID 22603724
3,4,5,5-Tetrafluoro-2-methylidenepent-4-enoic acid
CID 22603726

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid (CID 18751529) is 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid is C=C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid?
The InChIKey is ZVWZJWMGMYUWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F9O2/c1-2(3(17)18)4(5(8,9)10,6(11,12)13)7(14,15)16/h1H2,(H,17,18).
What are the key properties of 4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid?
4,4,4-trifluoro-2-methylidene-3,3-bis(trifluoromethyl)butanoic acid has a molecular weight of 290.08 g/mol, XLogP of 3.30, 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-methylidene-3,3-bis(trifluoromethyl)butanoic acid is sourced from PubChem (CID 18751529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).