3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid

C11H12F3NO3S — CID 167952807

IUPAC3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCc1cc(C(=O)NC(CC(=O)O)C(F)(F)F)c(C)s1
InChIInChI=1S/C11H12F3NO3S/c1-5-3-7(6(2)19-5)10(18)15-8(4-9(16)17)11(12,13)14/h3,8H,4H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyJIIRUKVCULATBQ-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.50
Rot. Bonds4

About 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid

3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 167952807) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID167952807
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCc1cc(C(=O)NC(CC(=O)O)C(F)(F)F)c(C)s1
InChIInChI=1S/C11H12F3NO3S/c1-5-3-7(6(2)19-5)10(18)15-8(4-9(16)17)11(12,13)14/h3,8H,4H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyJIIRUKVCULATBQ-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-N-(2,2,2-trifluoroethoxy)thiophene-3-carboxamide
CID 81339728
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 167936797
4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 138057763
2-[(2,5-dimethylthiophene-3-carbonyl)amino]acetic acid
CID 43354495
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
4,4,4-trifluoro-3-[(2-methoxypyridine-3-carbonyl)amino]butanoic acid
CID 138057760
2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990159
N-(2-hydroxypropyl)-2,5-dimethylthiophene-3-carboxamide
CID 43393371
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 103798853
N-[1-(2-fluorophenyl)propan-2-yl]-2,5-dimethylthiophene-3-carboxamide
CID 47367907
N-[1-(dimethylamino)-4-methylpentan-2-yl]-2,5-dimethylthiophene-3-carboxamide
CID 86994687
2-[2-[(2,5-dimethylthiophene-3-carbonyl)amino]phenyl]acetic acid
CID 62534196

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid (CID 167952807) is 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid is Cc1cc(C(=O)NC(CC(=O)O)C(F)(F)F)c(C)s1.
What is the InChIKey of 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is JIIRUKVCULATBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-5-3-7(6(2)19-5)10(18)15-8(4-9(16)17)11(12,13)14/h3,8H,4H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid?
3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 295.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylthiophene-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 167952807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).