3-(trifluoromethoxy)butanoic acid

C5H7F3O3 — CID 87118364

IUPAC3-(trifluoromethoxy)butanoic acid
SMILESCC(CC(=O)O)OC(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-3(2-4(9)10)11-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyMCDDWJDLWHXDCX-UHFFFAOYSA-N
MW172.10 g/mol
LogP1.39
Rot. Bonds3

About 3-(trifluoromethoxy)butanoic acid

3-(trifluoromethoxy)butanoic acid (PubChem CID 87118364) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is 3-(trifluoromethoxy)butanoic acid.

Molecular Properties

Compound Name3-(trifluoromethoxy)butanoic acid
PubChem CID87118364
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name3-(trifluoromethoxy)butanoic acid
SMILESCC(CC(=O)O)OC(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-3(2-4(9)10)11-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyMCDDWJDLWHXDCX-UHFFFAOYSA-N
XLogP1.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methoxybutanoic acid
CID 24803
(+-)-3-Hydroxy-4,4,4-trifluorobutanoic acid
CID 228892
Ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 136210
Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate
CID 533787
Ethyl (R)-(+)-4,4,4-trifluoro-3-hydroxybutyrate
CID 1810277
(+/-)-3-Hydroxybutyric acid, trifluoroacetate
CID 91694718
Butyric acid, 2-fluoro-3-hydroxy-, sodium salt
CID 23684820
2-Fluoro-3-hydroxybutanoic acid
CID 44850
(3S)-3-Hydroxy-4,4,4-trifluorobutanoic acid
CID 7000146
Ethyl 2,2-difluoro-3-hydroxy-3-methylbutanoate
CID 10487666
Ethyl 4,4-difluoro-3-hydroxybutanoate
CID 14383477
Ethyl 2,2-difluoro-3-hydroxybutanoate
CID 21239151

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)butanoic acid?
The IUPAC name of 3-(trifluoromethoxy)butanoic acid (CID 87118364) is 3-(trifluoromethoxy)butanoic acid.
What is the SMILES notation for 3-(trifluoromethoxy)butanoic acid?
The canonical SMILES for 3-(trifluoromethoxy)butanoic acid is CC(CC(=O)O)OC(F)(F)F.
What is the InChIKey of 3-(trifluoromethoxy)butanoic acid?
The InChIKey is MCDDWJDLWHXDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-3(2-4(9)10)11-5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 3-(trifluoromethoxy)butanoic acid?
3-(trifluoromethoxy)butanoic acid has a molecular weight of 172.10 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)butanoic acid is sourced from PubChem (CID 87118364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).