1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine

C11H12FN3S — CID 82191895

IUPAC1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESNC1CCN(c2nc3c(F)cccc3s2)C1
InChIInChI=1S/C11H12FN3S/c12-8-2-1-3-9-10(8)14-11(16-9)15-5-4-7(13)6-15/h1-3,7H,4-6,13H2
InChIKeyAPABGEXFENBDFW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.97
Rot. Bonds1

About 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine

1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine (PubChem CID 82191895) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
PubChem CID82191895
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESNC1CCN(c2nc3c(F)cccc3s2)C1
InChIInChI=1S/C11H12FN3S/c12-8-2-1-3-9-10(8)14-11(16-9)15-5-4-7(13)6-15/h1-3,7H,4-6,13H2
InChIKeyAPABGEXFENBDFW-UHFFFAOYSA-N
XLogP1.97
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine (CID 82191895) is 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine is NC1CCN(c2nc3c(F)cccc3s2)C1.
What is the InChIKey of 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The InChIKey is APABGEXFENBDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c12-8-2-1-3-9-10(8)14-11(16-9)15-5-4-7(13)6-15/h1-3,7H,4-6,13H2.
What are the key properties of 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine has a molecular weight of 237.30 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 82191895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).