N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine

C12H14F3N3S — CID 43247437

IUPACN',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H14F3N3S/c1-18(2)6-5-16-11-17-9-7-8(12(13,14)15)3-4-10(9)19-11/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyAIYTVRAIFCGGAT-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.29
Rot. Bonds4

About N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine (PubChem CID 43247437) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
PubChem CID43247437
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC NameN',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H14F3N3S/c1-18(2)6-5-16-11-17-9-7-8(12(13,14)15)3-4-10(9)19-11/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyAIYTVRAIFCGGAT-UHFFFAOYSA-N
XLogP3.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 64596986
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 45496447
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63958665
1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol
CID 133342940
3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]propyl]imidazolidine-2,4-dione
CID 133320917
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 107414302
N-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 174918233
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine (CID 43247437) is N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine is CN(C)CCNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
The InChIKey is AIYTVRAIFCGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-18(2)6-5-16-11-17-9-7-8(12(13,14)15)3-4-10(9)19-11/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine has a molecular weight of 289.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 43247437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).