4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid

C8H9F3N2O2S — CID 122058478

IUPAC4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)5-4-13-7(16-5)12-3-1-2-6(14)15/h4H,1-3H2,(H,12,13)(H,14,15)
InChIKeyVCQREWXZWUYECL-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.44
Rot. Bonds5

About 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid

4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid (PubChem CID 122058478) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
PubChem CID122058478
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ncc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)5-4-13-7(16-5)12-3-1-2-6(14)15/h4H,1-3H2,(H,12,13)(H,14,15)
InChIKeyVCQREWXZWUYECL-UHFFFAOYSA-N
XLogP2.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid (CID 122058478) is 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid is O=C(O)CCCNc1ncc(C(F)(F)F)s1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The InChIKey is VCQREWXZWUYECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c9-8(10,11)5-4-13-7(16-5)12-3-1-2-6(14)15/h4H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid has a molecular weight of 254.23 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid is sourced from PubChem (CID 122058478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).