N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine

C13H17FN2S — CID 103462904

IUPACN-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
SMILESCCC(C)(C)CNc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H17FN2S/c1-4-13(2,3)8-15-12-16-10-6-5-9(14)7-11(10)17-12/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyUNFDCYWFSFHMNW-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.28
Rot. Bonds4

About N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine

N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 103462904) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID103462904
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC NameN-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
SMILESCCC(C)(C)CNc1nc2ccc(F)cc2s1
InChIInChI=1S/C13H17FN2S/c1-4-13(2,3)8-15-12-16-10-6-5-9(14)7-11(10)17-12/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyUNFDCYWFSFHMNW-UHFFFAOYSA-N
XLogP4.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
6-fluoro-N-(2-methylbutyl)-1,3-benzothiazol-2-amine
CID 79143974
N-(2,3-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144067
N-(2-cyclopentylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144535
N-(2-cyclobutylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 113479111
N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 79143470
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79144613
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
6-fluoro-N-(1,2-oxazol-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 81177516
N-(6-fluoro-1,3-benzothiazol-2-yl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 79144623

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine (CID 103462904) is N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine is CCC(C)(C)CNc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is UNFDCYWFSFHMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-4-13(2,3)8-15-12-16-10-6-5-9(14)7-11(10)17-12/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine?
N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 252.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 103462904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).