2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine

C10H10F2N2OS — CID 57425212

IUPAC2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine
SMILESNCCc1nsc2cccc(OC(F)F)c12
InChIInChI=1S/C10H10F2N2OS/c11-10(12)15-7-2-1-3-8-9(7)6(4-5-13)14-16-8/h1-3,10H,4-5,13H2
InChIKeyYIUNYNGAGRQJGZ-UHFFFAOYSA-N
MW244.27 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine

2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine (PubChem CID 57425212) has the molecular formula C10H10F2N2OS and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine
PubChem CID57425212
Molecular FormulaC10H10F2N2OS
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine
SMILESNCCc1nsc2cccc(OC(F)F)c12
InChIInChI=1S/C10H10F2N2OS/c11-10(12)15-7-2-1-3-8-9(7)6(4-5-13)14-16-8/h1-3,10H,4-5,13H2
InChIKeyYIUNYNGAGRQJGZ-UHFFFAOYSA-N
XLogP2.40
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine (CID 57425212) is 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine is NCCc1nsc2cccc(OC(F)F)c12.
What is the InChIKey of 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine?
The InChIKey is YIUNYNGAGRQJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2OS/c11-10(12)15-7-2-1-3-8-9(7)6(4-5-13)14-16-8/h1-3,10H,4-5,13H2.
What are the key properties of 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine?
2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine has a molecular weight of 244.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-1,2-benzothiazol-3-yl]ethanamine is sourced from PubChem (CID 57425212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).