Methyl (3-benzyloxy-5-trifluoromethylthien-2-yl)-carboxylate

HCID 11278508

Notes Reactions

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Basic information

CAS: 217959-86-9
Standard SMILES: COC(=O)c1sc(C(F)(F)F)cc1OCc1ccccc1
InChIKey: IXSUDCLJRCTWBS-UHFFFAOYSA-N
Molecular formula: C14H11F3O3S
Average molar mass: 316.3 g/mol
Monoisotopic mass: 316.03809987

Names & identifiers

Preferred name: Methyl (3-benzyloxy-5-trifluoromethylthien-2-yl)-carboxylate
IUPAC: methyl 3-phenylmethoxy-5-(trifluoromethyl)thiophene-2-carboxylate

Names & synonyms

Methyl (3-benzyloxy-5-trifluoromethylthien-2-yl)-carboxylateDTXSID501163587217959-86-9Methyl 3-(benzyloxy)-5-(trifluoromethyl)thiophene-2-carboxylateMethyl 3-(phenylmethoxy)-5-(trifluoromethyl)-2-thiophenecarboxylate

Database identifiers

CAS: 217959-86-9
PubChem CID: 11278508
DTXSID: DTXSID501163587

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 63.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 356

Related reactions

14 records

New reaction record

HRID 23325As productuspto-grants-2005_02

HRID 23326As reactantuspto-grants-2005_02

HRID 362179As productuspto-grants-1999_02

HRID 362180As reactantuspto-grants-1999_02

HRID 366303As productuspto-grants-2000_10

HRID 366304As reactantuspto-grants-2000_10

HRID 680680As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1422177As productuspto-grants-2000_06

Compound notes

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