1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

C12H12F3N3S — CID 55218592

IUPAC1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NCCc1nccs1
InChIInChI=1S/C12H12F3N3S/c13-12(14,15)8-1-2-10(9(16)7-8)17-4-3-11-18-5-6-19-11/h1-2,5-7,17H,3-4,16H2
InChIKeyUIMXSRXMLRTTJD-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.40
Rot. Bonds4

About 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine

1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 55218592) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID55218592
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NCCc1nccs1
InChIInChI=1S/C12H12F3N3S/c13-12(14,15)8-1-2-10(9(16)7-8)17-4-3-11-18-5-6-19-11/h1-2,5-7,17H,3-4,16H2
InChIKeyUIMXSRXMLRTTJD-UHFFFAOYSA-N
XLogP3.40
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 66328284
N-[2-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
CID 82539157
1-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 103004473
4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750805
2-(1,3-thiazol-2-ylmethoxy)-5-(trifluoromethyl)aniline
CID 82007498
4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 83001770
3-fluoro-1-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 63242054
3-[2-amino-4-(trifluoromethyl)anilino]propanamide
CID 43553390
2,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 82116058
5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 55232902
2-bromo-4-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 82124615
5-[2-amino-4-(trifluoromethyl)anilino]pentanamide
CID 106234030

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine (CID 55218592) is 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(C(F)(F)F)ccc1NCCc1nccs1.
What is the InChIKey of 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is UIMXSRXMLRTTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c13-12(14,15)8-1-2-10(9(16)7-8)17-4-3-11-18-5-6-19-11/h1-2,5-7,17H,3-4,16H2.
What are the key properties of 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 287.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 55218592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).