4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

C12H9F3N2O2S — CID 115059867

IUPAC4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESNCc1nc(-c2ccccc2C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-4-2-1-3-6(7)10-17-8(5-16)9(20-10)11(18)19/h1-4H,5,16H2,(H,18,19)
InChIKeyQQUHXAGGAQJYAO-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.99
Rot. Bonds3

About 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 115059867) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID115059867
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESNCc1nc(-c2ccccc2C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)7-4-2-1-3-6(7)10-17-8(5-16)9(20-10)11(18)19/h1-4H,5,16H2,(H,18,19)
InChIKeyQQUHXAGGAQJYAO-UHFFFAOYSA-N
XLogP2.99
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536
ethyl 5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 116526140
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
2,2,2-trifluoroacetic acid;[2-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 162318731
ethyl 2-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 80573515
4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 104838471
4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 115069883
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
CID 115091900
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 58182201
1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091833
2-(2-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358835

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 115059867) is 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is NCc1nc(-c2ccccc2C(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QQUHXAGGAQJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-4-2-1-3-6(7)10-17-8(5-16)9(20-10)11(18)19/h1-4H,5,16H2,(H,18,19).
What are the key properties of 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115059867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).