N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

C16H13F3N2S — CID 82549328

IUPACN-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2nc(NCCc3ccccc3)sc2c1
InChIInChI=1S/C16H13F3N2S/c17-16(18,19)12-6-7-13-14(10-12)22-15(21-13)20-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,21)
InChIKeyKGMLBJAXLCZSBU-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.97
Rot. Bonds4

About N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 82549328) has the molecular formula C16H13F3N2S and a molecular weight of 322.36 g/mol. Its IUPAC name is N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID82549328
Molecular FormulaC16H13F3N2S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC NameN-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESFC(F)(F)c1ccc2nc(NCCc3ccccc3)sc2c1
InChIInChI=1S/C16H13F3N2S/c17-16(18,19)12-6-7-13-14(10-12)22-15(21-13)20-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,21)
InChIKeyKGMLBJAXLCZSBU-UHFFFAOYSA-N
XLogP4.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethylsulfanyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82548837
N-(2-phenylethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazol-2-amine
CID 82548504
N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 23143279
4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 63231503
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82548344
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
CID 87468059
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 43566520

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 82549328) is N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is FC(F)(F)c1ccc2nc(NCCc3ccccc3)sc2c1.
What is the InChIKey of N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is KGMLBJAXLCZSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2S/c17-16(18,19)12-6-7-13-14(10-12)22-15(21-13)20-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,21).
What are the key properties of N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 322.36 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82549328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).