methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate

C14H12F3NO2S — CID 170555857

IUPACmethyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1Nc1ccccc1C
InChIInChI=1S/C14H12F3NO2S/c1-8-5-3-4-6-9(8)18-10-7-11(14(15,16)17)21-12(10)13(19)20-2/h3-7,18H,1-2H3
InChIKeyVBWFPCGMKZPGDQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.61
Rot. Bonds3

About methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 170555857) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID170555857
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1Nc1ccccc1C
InChIInChI=1S/C14H12F3NO2S/c1-8-5-3-4-6-9(8)18-10-7-11(14(15,16)17)21-12(10)13(19)20-2/h3-7,18H,1-2H3
InChIKeyVBWFPCGMKZPGDQ-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate (CID 170555857) is methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)cc1Nc1ccccc1C.
What is the InChIKey of methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is VBWFPCGMKZPGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-8-5-3-4-6-9(8)18-10-7-11(14(15,16)17)21-12(10)13(19)20-2/h3-7,18H,1-2H3.
What are the key properties of methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylanilino)-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 170555857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).