5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid

C11H12F3NO4S — CID 119182927

IUPAC5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(COCC(F)(F)F)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H12F3NO4S/c1-6(4-19-5-11(12,13)14)15-9(16)7-2-3-8(20-7)10(17)18/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyKPIJTGHXJJEWTE-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.14
Rot. Bonds6

About 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid

5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 119182927) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID119182927
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
SMILESCC(COCC(F)(F)F)NC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C11H12F3NO4S/c1-6(4-19-5-11(12,13)14)15-9(16)7-2-3-8(20-7)10(17)18/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyKPIJTGHXJJEWTE-UHFFFAOYSA-N
XLogP2.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoyl]thiophene-2-carboxylic acid
CID 120552775
5-(5-methylhexan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 60721960
5-(4-methylsulfanylbutan-2-ylcarbamoyl)thiophene-2-carboxylic acid
CID 115730420
5-bromo-2-hydroxy-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 47456163
2-hydroxy-4-methoxy-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 94812199
N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3H-benzimidazole-5-carboxamide
CID 94798374
5-[(1-methoxy-2-methylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 115730361
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749
5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 141127456
4-oxo-2-sulfanylidene-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1H-quinazoline-7-carboxamide
CID 51127070
2-(furan-3-yl)-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 95616913
4-phenylmethoxy-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 49387025

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid (CID 119182927) is 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid is CC(COCC(F)(F)F)NC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is KPIJTGHXJJEWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-6(4-19-5-11(12,13)14)15-9(16)7-2-3-8(20-7)10(17)18/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid?
5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 311.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2,2-trifluoroethoxy)propan-2-ylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 119182927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).