6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid

C12H16F3NO2S — CID 166247933

IUPAC6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid
SMILESO=C(O)CCCCCNCc1ccsc1C(F)(F)F
InChIInChI=1S/C12H16F3NO2S/c13-12(14,15)11-9(5-7-19-11)8-16-6-3-1-2-4-10(17)18/h5,7,16H,1-4,6,8H2,(H,17,18)
InChIKeyDLMUQWHLVRITBP-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.50
Rot. Bonds8

About 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid

6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid (PubChem CID 166247933) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid
PubChem CID166247933
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid
SMILESO=C(O)CCCCCNCc1ccsc1C(F)(F)F
InChIInChI=1S/C12H16F3NO2S/c13-12(14,15)11-9(5-7-19-11)8-16-6-3-1-2-4-10(17)18/h5,7,16H,1-4,6,8H2,(H,17,18)
InChIKeyDLMUQWHLVRITBP-UHFFFAOYSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid?
The IUPAC name of 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid (CID 166247933) is 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid.
What is the SMILES notation for 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid?
The canonical SMILES for 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid is O=C(O)CCCCCNCc1ccsc1C(F)(F)F.
What is the InChIKey of 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid?
The InChIKey is DLMUQWHLVRITBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c13-12(14,15)11-9(5-7-19-11)8-16-6-3-1-2-4-10(17)18/h5,7,16H,1-4,6,8H2,(H,17,18).
What are the key properties of 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid?
6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid has a molecular weight of 295.33 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid is sourced from PubChem (CID 166247933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).