2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid

C11H14F3NO2S — CID 103252249

IUPAC2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(CNCC(C(=O)O)C(F)(F)F)sc1C
InChIInChI=1S/C11H14F3NO2S/c1-6-3-8(18-7(6)2)4-15-5-9(10(16)17)11(12,13)14/h3,9,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyUPRMFMBZHZATOJ-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.72
Rot. Bonds5

About 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103252249) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103252249
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(CNCC(C(=O)O)C(F)(F)F)sc1C
InChIInChI=1S/C11H14F3NO2S/c1-6-3-8(18-7(6)2)4-15-5-9(10(16)17)11(12,13)14/h3,9,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyUPRMFMBZHZATOJ-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 103252249) is 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid is Cc1cc(CNCC(C(=O)O)C(F)(F)F)sc1C.
What is the InChIKey of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is UPRMFMBZHZATOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-6-3-8(18-7(6)2)4-15-5-9(10(16)17)11(12,13)14/h3,9,15H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 281.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103252249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).