3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid

C11H12F3NO2S — CID 63640935

IUPAC3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)6-15(8-1-2-8)5-7-3-4-18-9(7)10(16)17/h3-4,8H,1-2,5-6H2,(H,16,17)
InChIKeyTXYBBDNUBAQWCQ-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.97
Rot. Bonds5

About 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid

3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 63640935) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID63640935
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN(CC(F)(F)F)C1CC1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)6-15(8-1-2-8)5-7-3-4-18-9(7)10(16)17/h3-4,8H,1-2,5-6H2,(H,16,17)
InChIKeyTXYBBDNUBAQWCQ-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid (CID 63640935) is 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN(CC(F)(F)F)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is TXYBBDNUBAQWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)6-15(8-1-2-8)5-7-3-4-18-9(7)10(16)17/h3-4,8H,1-2,5-6H2,(H,16,17).
What are the key properties of 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).