2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid

C10H10F3NO3S — CID 172833682

IUPAC2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)C(F)(F)F)s1
InChIInChI=1S/C10H10F3NO3S/c1-5(8(15)16)7-3-2-6(18-7)4-14-9(17)10(11,12)13/h2-3,5H,4H2,1H3,(H,14,17)(H,15,16)
InChIKeyVVZJMSJZYBNKSN-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.11
Rot. Bonds4

About 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid

2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid (PubChem CID 172833682) has the molecular formula C10H10F3NO3S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid
PubChem CID172833682
Molecular FormulaC10H10F3NO3S
Molecular Weight281.26 g/mol
Exact Mass281.03
IUPAC Name2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)C(F)(F)F)s1
InChIInChI=1S/C10H10F3NO3S/c1-5(8(15)16)7-3-2-6(18-7)4-14-9(17)10(11,12)13/h2-3,5H,4H2,1H3,(H,14,17)(H,15,16)
InChIKeyVVZJMSJZYBNKSN-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid?
The IUPAC name of 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid (CID 172833682) is 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid is CC(C(=O)O)c1ccc(CNC(=O)C(F)(F)F)s1.
What is the InChIKey of 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid?
The InChIKey is VVZJMSJZYBNKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-5(8(15)16)7-3-2-6(18-7)4-14-9(17)10(11,12)13/h2-3,5H,4H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid?
2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 172833682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).