N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine

C10H8ClF3N2S — CID 79257849

IUPACN-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClF3N2S/c11-6-1-2-8-7(3-6)16-9(17-8)4-15-5-10(12,13)14/h1-3,15H,4-5H2
InChIKeyGPEDUWQQIHWBLC-UHFFFAOYSA-N
MW280.70 g/mol
LogP3.60
Rot. Bonds3

About N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine

N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 79257849) has the molecular formula C10H8ClF3N2S and a molecular weight of 280.70 g/mol. Its IUPAC name is N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID79257849
Molecular FormulaC10H8ClF3N2S
Molecular Weight280.70 g/mol
Exact Mass280.00
IUPAC NameN-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClF3N2S/c11-6-1-2-8-7(3-6)16-9(17-8)4-15-5-10(12,13)14/h1-3,15H,4-5H2
InChIKeyGPEDUWQQIHWBLC-UHFFFAOYSA-N
XLogP3.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.70
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-[(5-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79258011
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
CID 119116065
4-chloro-N-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]aniline
CID 60836038
5-chloro-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 106294877
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]prop-2-en-1-amine
CID 79529056
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 79528103
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid
CID 43470941

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine (CID 79257849) is N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is GPEDUWQQIHWBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2S/c11-6-1-2-8-7(3-6)16-9(17-8)4-15-5-10(12,13)14/h1-3,15H,4-5H2.
What are the key properties of N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 280.70 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79257849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).