4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid

C10H12F3NO2S — CID 63069138

IUPAC4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCN(Cc1cccs1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-14(6-7-3-2-4-17-7)8(5-9(15)16)10(11,12)13/h2-4,8H,5-6H2,1H3,(H,15,16)
InChIKeyJJZPARCJZYHJIR-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.59
Rot. Bonds5

About 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid

4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (PubChem CID 63069138) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
PubChem CID63069138
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
SMILESCN(Cc1cccs1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H12F3NO2S/c1-14(6-7-3-2-4-17-7)8(5-9(15)16)10(11,12)13/h2-4,8H,5-6H2,1H3,(H,15,16)
InChIKeyJJZPARCJZYHJIR-UHFFFAOYSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid (CID 63069138) is 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is CN(Cc1cccs1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
The InChIKey is JJZPARCJZYHJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-14(6-7-3-2-4-17-7)8(5-9(15)16)10(11,12)13/h2-4,8H,5-6H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid?
4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid has a molecular weight of 267.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[methyl(thiophen-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 63069138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).