ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate

C14H9Cl2F3O2S — CID 121234846

IUPACethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)s1
InChIInChI=1S/C14H9Cl2F3O2S/c1-2-21-13(20)11-6-8(12(22-11)14(17,18)19)7-3-4-9(15)10(16)5-7/h3-6H,2H2,1H3
InChIKeyLZIPRIZSTDCKFT-UHFFFAOYSA-N
MW369.19 g/mol
LogP5.92
Rot. Bonds3

About ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate

ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 121234846) has the molecular formula C14H9Cl2F3O2S and a molecular weight of 369.19 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID121234846
Molecular FormulaC14H9Cl2F3O2S
Molecular Weight369.19 g/mol
Exact Mass367.97
IUPAC Nameethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)s1
InChIInChI=1S/C14H9Cl2F3O2S/c1-2-21-13(20)11-6-8(12(22-11)14(17,18)19)7-3-4-9(15)10(16)5-7/h3-6H,2H2,1H3
InChIKeyLZIPRIZSTDCKFT-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.19
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240
ethyl 3-(3,4-dichlorophenyl)-5-hydroxypyridine-4-carboxylate
CID 133092814
ethyl 2-chloro-3-(trifluoromethyl)thieno[2,3-b]pyrazine-6-carboxylate
CID 177236659
ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 70801639
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
ethyl 2-chloro-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 122508431
ethyl 5-(4-fluorophenyl)-4-phenylthiophene-2-carboxylate
CID 131954949
ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 131868454
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
ethyl 5-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133097674
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate (CID 121234846) is ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)s1.
What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is LZIPRIZSTDCKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3O2S/c1-2-21-13(20)11-6-8(12(22-11)14(17,18)19)7-3-4-9(15)10(16)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate?
ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 369.19 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichlorophenyl)-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 121234846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).