3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid

C8H8F3NO2S — CID 138964352

IUPAC3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid
SMILESNC(CC(=O)O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S/c9-8(10,11)7(12,4-6(13)14)5-2-1-3-15-5/h1-3H,4,12H2,(H,13,14)
InChIKeyGSHFPSRWELBPNS-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.94
Rot. Bonds3

About 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid

3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid (PubChem CID 138964352) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid
PubChem CID138964352
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid
SMILESNC(CC(=O)O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C8H8F3NO2S/c9-8(10,11)7(12,4-6(13)14)5-2-1-3-15-5/h1-3H,4,12H2,(H,13,14)
InChIKeyGSHFPSRWELBPNS-UHFFFAOYSA-N
XLogP1.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid?
The IUPAC name of 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid (CID 138964352) is 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid?
The canonical SMILES for 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid is NC(CC(=O)O)(c1cccs1)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid?
The InChIKey is GSHFPSRWELBPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c9-8(10,11)7(12,4-6(13)14)5-2-1-3-15-5/h1-3H,4,12H2,(H,13,14).
What are the key properties of 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid?
3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid has a molecular weight of 239.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-3-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 138964352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).