4,4,5-trifluoro-2-methylidenepentanoic acid

C6H7F3O2 — CID 54315834

IUPAC4,4,5-trifluoro-2-methylidenepentanoic acid
SMILESC=C(CC(F)(F)CF)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-4(5(10)11)2-6(8,9)3-7/h1-3H2,(H,10,11)
InChIKeySOCCHEMAFMLCAZ-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.62
Rot. Bonds4

About 4,4,5-trifluoro-2-methylidenepentanoic acid

4,4,5-trifluoro-2-methylidenepentanoic acid (PubChem CID 54315834) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 4,4,5-trifluoro-2-methylidenepentanoic acid.

Molecular Properties

Compound Name4,4,5-trifluoro-2-methylidenepentanoic acid
PubChem CID54315834
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name4,4,5-trifluoro-2-methylidenepentanoic acid
SMILESC=C(CC(F)(F)CF)C(=O)O
InChIInChI=1S/C6H7F3O2/c1-4(5(10)11)2-6(8,9)3-7/h1-3H2,(H,10,11)
InChIKeySOCCHEMAFMLCAZ-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.62
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

2-Propylacrylic acid
CID 5165043
4,4,4-Trifluoro-2-methylenebutanoic acid
CID 19784041
2,2-Difluoro-4-methylenepentanedioic acid
CID 66521768
2-(Difluoromethylidene)-4-methylpent-4-enoic acid
CID 123913066
3,3,4,4,5,5,6,6,6-Nonafluoro-2-methylidenehexanoic acid
CID 13913117
3,4,4,5,5,6,6,6-Octafluoro-2-methylidenehexanoic acid
CID 17875850
2-(Difluoromethylidene)-3,3-difluoropentanoic acid
CID 17887791
3,4,4,5,6,6-Hexafluoro-2-methylidenehexanoic acid
CID 17992017
5,5,6,6,6-Pentafluoro-2-methylidenehexanoic acid
CID 18398515
5,5,6,6-Tetrafluoro-2-methylidenehexanoic acid
CID 18638019
4-Fluoro-2-methylidenebutanoic acid
CID 18667920
3,4,4,5-Tetrafluoro-2-methylidene-5-(trifluoromethoxy)pentanoic acid
CID 18668079

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trifluoro-2-methylidenepentanoic acid?
The IUPAC name of 4,4,5-trifluoro-2-methylidenepentanoic acid (CID 54315834) is 4,4,5-trifluoro-2-methylidenepentanoic acid.
What is the SMILES notation for 4,4,5-trifluoro-2-methylidenepentanoic acid?
The canonical SMILES for 4,4,5-trifluoro-2-methylidenepentanoic acid is C=C(CC(F)(F)CF)C(=O)O.
What is the InChIKey of 4,4,5-trifluoro-2-methylidenepentanoic acid?
The InChIKey is SOCCHEMAFMLCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-4(5(10)11)2-6(8,9)3-7/h1-3H2,(H,10,11).
What are the key properties of 4,4,5-trifluoro-2-methylidenepentanoic acid?
4,4,5-trifluoro-2-methylidenepentanoic acid has a molecular weight of 168.11 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trifluoro-2-methylidenepentanoic acid is sourced from PubChem (CID 54315834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).