methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate

C14H12F3NO3S — CID 142601260

IUPACmethyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate
SMILESCNc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)OC
InChIInChI=1S/C14H12F3NO3S/c1-18-10-7-11(22-12(10)13(19)20-2)8-3-5-9(6-4-8)21-14(15,16)17/h3-7,18H,1-2H3
InChIKeyNXJNGHMWFOCCBO-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.14
Rot. Bonds4

About methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate

methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate (PubChem CID 142601260) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate
PubChem CID142601260
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Namemethyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate
SMILESCNc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)OC
InChIInChI=1S/C14H12F3NO3S/c1-18-10-7-11(22-12(10)13(19)20-2)8-3-5-9(6-4-8)21-14(15,16)17/h3-7,18H,1-2H3
InChIKeyNXJNGHMWFOCCBO-UHFFFAOYSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate (CID 142601260) is methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate is CNc1cc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)OC.
What is the InChIKey of methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate?
The InChIKey is NXJNGHMWFOCCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-18-10-7-11(22-12(10)13(19)20-2)8-3-5-9(6-4-8)21-14(15,16)17/h3-7,18H,1-2H3.
What are the key properties of methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate?
methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 142601260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).