ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate

C19H20BrF3O3S — CID 67484989

IUPACethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc([C@@H](CCC(F)(F)F)Oc2cc(C)c(Br)c(C)c2)s1
InChIInChI=1S/C19H20BrF3O3S/c1-4-25-18(24)16-6-5-15(27-16)14(7-8-19(21,22)23)26-13-9-11(2)17(20)12(3)10-13/h5-6,9-10,14H,4,7-8H2,1-3H3/t14-/m1/s1
InChIKeyQVZCNZLNOXWRHC-CQSZACIVSA-N
MW465.33 g/mol
LogP6.77
Rot. Bonds7

About ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate

ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate (PubChem CID 67484989) has the molecular formula C19H20BrF3O3S and a molecular weight of 465.33 g/mol. Its IUPAC name is ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate
PubChem CID67484989
Molecular FormulaC19H20BrF3O3S
Molecular Weight465.33 g/mol
Exact Mass464.03
IUPAC Nameethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc([C@@H](CCC(F)(F)F)Oc2cc(C)c(Br)c(C)c2)s1
InChIInChI=1S/C19H20BrF3O3S/c1-4-25-18(24)16-6-5-15(27-16)14(7-8-19(21,22)23)26-13-9-11(2)17(20)12(3)10-13/h5-6,9-10,14H,4,7-8H2,1-3H3/t14-/m1/s1
InChIKeyQVZCNZLNOXWRHC-CQSZACIVSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate with MolForge

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Related Compounds

(E)-3-[2-Bromo-5-(thiophen-3-ylmethoxy)-phenyl]-2-phenyl-acrylic acid
CID 10835638
(E)-3-[2-Bromo-5-(thiophen-3-ylmethoxy)-phenyl]-2-o-tolyl-acrylic acid
CID 10788691
alpha-Thenoate bromo thymol
CID 215658
3-[2-Bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid
CID 49824148
Ethyl 5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate
CID 59355932
5-[4,4,4-Trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid
CID 59355999
Ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
CID 59356044
ethyl 5-[(1R)-4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylate
CID 67484226
Ethyl 5-[1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate
CID 67484988
(+/-)-5-[1-(2,6-Dimethyl-4'-trifluoromethyl-biphenyl-4-yloxy)-ethyl]-thiophene-2-carboxylic acid ethyl ester
CID 67485105
Ethyl 5-[2-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate
CID 67485106
5-[(1R)-4,4,4-trifluoro-1-(4-iodo-3,5-dimethylphenoxy)butyl]thiophene-2-carboxylic acid
CID 67486699

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate (CID 67484989) is ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate is CCOC(=O)c1ccc([C@@H](CCC(F)(F)F)Oc2cc(C)c(Br)c(C)c2)s1.
What is the InChIKey of ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The InChIKey is QVZCNZLNOXWRHC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20BrF3O3S/c1-4-25-18(24)16-6-5-15(27-16)14(7-8-19(21,22)23)26-13-9-11(2)17(20)12(3)10-13/h5-6,9-10,14H,4,7-8H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate has a molecular weight of 465.33 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-1-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutyl]thiophene-2-carboxylate is sourced from PubChem (CID 67484989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).