[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine

C9H7F3N2OS — CID 162561361

IUPAC[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
SMILESNCc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C9H7F3N2OS/c10-9(11,12)15-5-1-2-6-7(3-5)16-8(4-13)14-6/h1-3H,4,13H2
InChIKeyQFOMHPDUFNIWLX-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.65
Rot. Bonds2

About [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine (PubChem CID 162561361) has the molecular formula C9H7F3N2OS and a molecular weight of 248.23 g/mol. Its IUPAC name is [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine.

Molecular Properties

Compound Name[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
PubChem CID162561361
Molecular FormulaC9H7F3N2OS
Molecular Weight248.23 g/mol
Exact Mass248.02
IUPAC Name[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
SMILESNCc1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C9H7F3N2OS/c10-9(11,12)15-5-1-2-6-7(3-5)16-8(4-13)14-6/h1-3H,4,13H2
InChIKeyQFOMHPDUFNIWLX-UHFFFAOYSA-N
XLogP2.65
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
CID 145148920
2-benzyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 156595781
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
CID 56960296
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 44820103
3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
CID 146458304
N-tert-butyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 134241624
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
2-amino-2-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
CID 122656779

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine?
The IUPAC name of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine (CID 162561361) is [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine.
What is the SMILES notation for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine?
The canonical SMILES for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine is NCc1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine?
The InChIKey is QFOMHPDUFNIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2OS/c10-9(11,12)15-5-1-2-6-7(3-5)16-8(4-13)14-6/h1-3H,4,13H2.
What are the key properties of [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine?
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine has a molecular weight of 248.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine is sourced from PubChem (CID 162561361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).