N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

C14H17F3N2S — CID 64596986

IUPACN-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC(C)C(C)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C14H17F3N2S/c1-8(2)9(3)7-18-13-19-11-6-10(14(15,16)17)4-5-12(11)20-13/h4-6,8-9H,7H2,1-3H3,(H,18,19)
InChIKeyWQEMUIKMZZDSGZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP5.02
Rot. Bonds4

About N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 64596986) has the molecular formula C14H17F3N2S and a molecular weight of 302.37 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID64596986
Molecular FormulaC14H17F3N2S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC NameN-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC(C)C(C)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C14H17F3N2S/c1-8(2)9(3)7-18-13-19-11-6-10(14(15,16)17)4-5-12(11)20-13/h4-6,8-9H,7H2,1-3H3,(H,18,19)
InChIKeyWQEMUIKMZZDSGZ-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
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
N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
N-(2,3-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144067
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
CID 43135001
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 107414302
3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 103801562
N-(naphthalen-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 174918233
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
N-(4-methylphenyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247454

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 64596986) is N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is CC(C)C(C)CNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is WQEMUIKMZZDSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c1-8(2)9(3)7-18-13-19-11-6-10(14(15,16)17)4-5-12(11)20-13/h4-6,8-9H,7H2,1-3H3,(H,18,19).
What are the key properties of N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 302.37 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 64596986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).