3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid

C22H25F3O3S — CID 57240544

IUPAC3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1cccc(C(F)(F)F)c1CCCCCCCCc1cccs1
InChIInChI=1S/C22H25F3O3S/c23-22(24,25)18-13-7-12-17(19-20(28-19)21(26)27)16(18)11-6-4-2-1-3-5-9-15-10-8-14-29-15/h7-8,10,12-14,19-20H,1-6,9,11H2,(H,26,27)
InChIKeyWHOCHAZIPOCRSA-UHFFFAOYSA-N
MW426.50 g/mol
LogP6.42
Rot. Bonds11

About 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid

3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid (PubChem CID 57240544) has the molecular formula C22H25F3O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
PubChem CID57240544
Molecular FormulaC22H25F3O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1cccc(C(F)(F)F)c1CCCCCCCCc1cccs1
InChIInChI=1S/C22H25F3O3S/c23-22(24,25)18-13-7-12-17(19-20(28-19)21(26)27)16(18)11-6-4-2-1-3-5-9-15-10-8-14-29-15/h7-8,10,12-14,19-20H,1-6,9,11H2,(H,26,27)
InChIKeyWHOCHAZIPOCRSA-UHFFFAOYSA-N
XLogP6.42
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-thiophen-2-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 174398681
3-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114973258
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2-(trifluoromethyl)benzamide
CID 90496054
6-thiophen-2-ylhexanamide
CID 137320292
2,2-dimethyl-5-thiophen-2-ylpentanoic acid
CID 10846225
10-thiophen-2-yldecan-1-ol
CID 22992199
2-(5-chloropentyl)thiophene
CID 4912993
4-thiophen-2-yl-N-(2,2,2-trifluoroethoxy)butanamide
CID 81340698
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
N-(4-thiophen-2-ylbutyl)-3-(trifluoromethyl)benzamide
CID 174746651
cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid
CID 120677312
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295

Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid (CID 57240544) is 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid is O=C(O)C1OC1c1cccc(C(F)(F)F)c1CCCCCCCCc1cccs1.
What is the InChIKey of 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
The InChIKey is WHOCHAZIPOCRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3S/c23-22(24,25)18-13-7-12-17(19-20(28-19)21(26)27)16(18)11-6-4-2-1-3-5-9-15-10-8-14-29-15/h7-8,10,12-14,19-20H,1-6,9,11H2,(H,26,27).
What are the key properties of 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid?
3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid has a molecular weight of 426.50 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-thiophen-2-yloctyl)-3-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 57240544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).