N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine

C12H13FN2S — CID 79148219

IUPACN-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine
SMILESFc1ccc2nc(CCNC3CC3)sc2c1
InChIInChI=1S/C12H13FN2S/c13-8-1-4-10-11(7-8)16-12(15-10)5-6-14-9-2-3-9/h1,4,7,9,14H,2-3,5-6H2
InChIKeyVLYUGOITWZCBRN-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.73
Rot. Bonds4

About N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine

N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine (PubChem CID 79148219) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine
PubChem CID79148219
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC NameN-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine
SMILESFc1ccc2nc(CCNC3CC3)sc2c1
InChIInChI=1S/C12H13FN2S/c13-8-1-4-10-11(7-8)16-12(15-10)5-6-14-9-2-3-9/h1,4,7,9,14H,2-3,5-6H2
InChIKeyVLYUGOITWZCBRN-UHFFFAOYSA-N
XLogP2.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine?
The IUPAC name of N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine (CID 79148219) is N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine?
The canonical SMILES for N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine is Fc1ccc2nc(CCNC3CC3)sc2c1.
What is the InChIKey of N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine?
The InChIKey is VLYUGOITWZCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-8-1-4-10-11(7-8)16-12(15-10)5-6-14-9-2-3-9/h1,4,7,9,14H,2-3,5-6H2.
What are the key properties of N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine?
N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine has a molecular weight of 236.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine is sourced from PubChem (CID 79148219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).