methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate

C14H11F3O2S — CID 15946363

IUPACmethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C14H11F3O2S/c1-8-7-11(13(18)19-2)20-12(8)9-3-5-10(6-4-9)14(15,16)17/h3-7H,1-2H3
InChIKeySDWSXFIRPXTSNW-UHFFFAOYSA-N
MW300.30 g/mol
LogP4.53
Rot. Bonds2

About methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate

methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate (PubChem CID 15946363) has the molecular formula C14H11F3O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate
PubChem CID15946363
Molecular FormulaC14H11F3O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Namemethyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C14H11F3O2S/c1-8-7-11(13(18)19-2)20-12(8)9-3-5-10(6-4-9)14(15,16)17/h3-7H,1-2H3
InChIKeySDWSXFIRPXTSNW-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate (CID 15946363) is methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate is COC(=O)c1cc(C)c(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The InChIKey is SDWSXFIRPXTSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2S/c1-8-7-11(13(18)19-2)20-12(8)9-3-5-10(6-4-9)14(15,16)17/h3-7H,1-2H3.
What are the key properties of methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate has a molecular weight of 300.30 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 15946363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).