4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline

C17H13F3N2S — CID 163208092

IUPAC4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F3N2S/c18-17(19,20)13-5-1-11(2-6-13)9-16-22-15(10-23-16)12-3-7-14(21)8-4-12/h1-8,10H,9,21H2
InChIKeyNZURARFXRBLBNV-UHFFFAOYSA-N
MW334.37 g/mol
LogP5.00
Rot. Bonds3

About 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline

4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline (PubChem CID 163208092) has the molecular formula C17H13F3N2S and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline
PubChem CID163208092
Molecular FormulaC17H13F3N2S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F3N2S/c18-17(19,20)13-5-1-11(2-6-13)9-16-22-15(10-23-16)12-3-7-14(21)8-4-12/h1-8,10H,9,21H2
InChIKeyNZURARFXRBLBNV-UHFFFAOYSA-N
XLogP5.00
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(pyridin-4-ylmethyl)-1,3-thiazol-4-yl]aniline
CID 62550906
4-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]phenol
CID 53391458
4-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
CID 159061814
[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152013
2-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazole
CID 47173323
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
4-[[4-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]aniline
CID 104653544
4-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308270
3-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentan-3-amine
CID 61336288
2-[[4-(oxiran-2-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 143872478
2-fluoro-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]aniline
CID 79817296
4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82154926

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline (CID 163208092) is 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline is Nc1ccc(-c2csc(Cc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is NZURARFXRBLBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2S/c18-17(19,20)13-5-1-11(2-6-13)9-16-22-15(10-23-16)12-3-7-14(21)8-4-12/h1-8,10H,9,21H2.
What are the key properties of 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline?
4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 334.37 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 163208092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).