4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

C12H14F3NO2S — CID 80727422

IUPAC4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H14F3NO2S/c1-7-8(4-10(19-7)11(17)18)5-16(9-2-3-9)6-12(13,14)15/h4,9H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyBCOLUBRNHUBHLN-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.28
Rot. Bonds5

About 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80727422) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80727422
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H14F3NO2S/c1-7-8(4-10(19-7)11(17)18)5-16(9-2-3-9)6-12(13,14)15/h4,9H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyBCOLUBRNHUBHLN-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 80727422) is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(CC(F)(F)F)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is BCOLUBRNHUBHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-7-8(4-10(19-7)11(17)18)5-16(9-2-3-9)6-12(13,14)15/h4,9H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80727422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).