ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate

C22H16F6O3S — CID 86622215

IUPACethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C22H16F6O3S/c1-2-31-19(29)17-9-10-18(32-17)20(30,13-5-3-7-15(11-13)21(23,24)25)14-6-4-8-16(12-14)22(26,27)28/h3-12,30H,2H2,1H3
InChIKeyLFZOWABRVWUUGM-UHFFFAOYSA-N
MW474.42 g/mol
LogP6.25
Rot. Bonds5

About ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate

ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate (PubChem CID 86622215) has the molecular formula C22H16F6O3S and a molecular weight of 474.42 g/mol. Its IUPAC name is ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate
PubChem CID86622215
Molecular FormulaC22H16F6O3S
Molecular Weight474.42 g/mol
Exact Mass474.07
IUPAC Nameethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C22H16F6O3S/c1-2-31-19(29)17-9-10-18(32-17)20(30,13-5-3-7-15(11-13)21(23,24)25)14-6-4-8-16(12-14)22(26,27)28/h3-12,30H,2H2,1H3
InChIKeyLFZOWABRVWUUGM-UHFFFAOYSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43332711
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
2-aminoethyl 5-(trifluoromethyl)thiophene-2-carboxylate
CID 150295619
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
ethyl 2-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl]acetate
CID 70444859
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate (CID 86622215) is ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate?
The InChIKey is LFZOWABRVWUUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6O3S/c1-2-31-19(29)17-9-10-18(32-17)20(30,13-5-3-7-15(11-13)21(23,24)25)14-6-4-8-16(12-14)22(26,27)28/h3-12,30H,2H2,1H3.
What are the key properties of ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate?
ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate has a molecular weight of 474.42 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[hydroxy-bis[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 86622215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).