4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid

C8H9F3N2O2S — CID 103250366

IUPAC4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCC(F)(F)F)cs1
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)1-2-12-3-5-4-16-6(13-5)7(14)15/h4,12H,1-3H2,(H,14,15)
InChIKeyTVSVFAQGCMAGQB-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.88
Rot. Bonds5

About 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103250366) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103250366
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCCC(F)(F)F)cs1
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)1-2-12-3-5-4-16-6(13-5)7(14)15/h4,12H,1-3H2,(H,14,15)
InChIKeyTVSVFAQGCMAGQB-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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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Related Compounds

4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[[2-(3,5-difluorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249016
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226330
4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103249586
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 114175672

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103250366) is 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCCC(F)(F)F)cs1.
What is the InChIKey of 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is TVSVFAQGCMAGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c9-8(10,11)1-2-12-3-5-4-16-6(13-5)7(14)15/h4,12H,1-3H2,(H,14,15).
What are the key properties of 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103250366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).