4,4,4-trifluoro-3-prop-2-enoxybutanoic acid

C7H9F3O3 — CID 63073757

IUPAC4,4,4-trifluoro-3-prop-2-enoxybutanoic acid
SMILESC=CCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-2-3-13-5(4-6(11)12)7(8,9)10/h2,5H,1,3-4H2,(H,11,12)
InChIKeyZDIFUPOLSZGSMP-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.59
Rot. Bonds5

About 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid

4,4,4-trifluoro-3-prop-2-enoxybutanoic acid (PubChem CID 63073757) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-prop-2-enoxybutanoic acid
PubChem CID63073757
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name4,4,4-trifluoro-3-prop-2-enoxybutanoic acid
SMILESC=CCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-2-3-13-5(4-6(11)12)7(8,9)10/h2,5H,1,3-4H2,(H,11,12)
InChIKeyZDIFUPOLSZGSMP-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allyl-3-hydroxybutanoate
CID 14360290
Prop-2-enyl 4,4-difluoro-3-oxobutanoate
CID 87196182
Prop-2-enyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 88081079
Prop-2-enyl 2,2,3-trifluoro-3-hydroxybutanoate
CID 88113209
Prop-2-enyl 2,4,4-trifluoro-3-hydroxybutanoate
CID 88113210
Prop-2-enyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 88465033
Prop-2-enyl 2-fluoro-3-hydroxy-2-(trifluoromethyl)butanoate
CID 175122946
(s)-Allyl-3-hydroxybutanoate
CID 11367058
3-But-3-enoxy-4,4,4-trifluorobutanoic acid
CID 63074283
3-But-2-enoxy-4,4,4-trifluorobutanoic acid
CID 76983546
4,4,4-Trifluoro-3-pent-4-enoxybutanoic acid
CID 79114623
3,3,3-Trifluoro-2-(prop-2-enoxymethyl)propanoic acid
CID 103372209

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid (CID 63073757) is 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid is C=CCOC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid?
The InChIKey is ZDIFUPOLSZGSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-2-3-13-5(4-6(11)12)7(8,9)10/h2,5H,1,3-4H2,(H,11,12).
What are the key properties of 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid?
4,4,4-trifluoro-3-prop-2-enoxybutanoic acid has a molecular weight of 198.14 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-prop-2-enoxybutanoic acid is sourced from PubChem (CID 63073757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).