2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid

C12H15F3N2O3S — CID 63114427

IUPAC2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-2-3-5-17(7-12(13,14)15)11(20)16-9-8(10(18)19)4-6-21-9/h4,6H,2-3,5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyYIRWNOGPQMQUEO-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.64
Rot. Bonds6

About 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid

2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid (PubChem CID 63114427) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid
PubChem CID63114427
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H15F3N2O3S/c1-2-3-5-17(7-12(13,14)15)11(20)16-9-8(10(18)19)4-6-21-9/h4,6H,2-3,5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyYIRWNOGPQMQUEO-UHFFFAOYSA-N
XLogP3.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid (CID 63114427) is 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is YIRWNOGPQMQUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-2-3-5-17(7-12(13,14)15)11(20)16-9-8(10(18)19)4-6-21-9/h4,6H,2-3,5,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid?
2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 324.32 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(2,2,2-trifluoroethyl)carbamoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63114427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).