3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine

C15H18F3N3S — CID 140837862

IUPAC3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine
SMILESNc1ccc2c(C3CCN(CCC(F)(F)F)CC3)nsc2c1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)5-8-21-6-3-10(4-7-21)14-12-2-1-11(19)9-13(12)22-20-14/h1-2,9-10H,3-8,19H2
InChIKeyXBJCRSPAYZVAPF-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.01
Rot. Bonds3

About 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine

3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine (PubChem CID 140837862) has the molecular formula C15H18F3N3S and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine.

Molecular Properties

Compound Name3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine
PubChem CID140837862
Molecular FormulaC15H18F3N3S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC Name3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine
SMILESNc1ccc2c(C3CCN(CCC(F)(F)F)CC3)nsc2c1
InChIInChI=1S/C15H18F3N3S/c16-15(17,18)5-8-21-6-3-10(4-7-21)14-12-2-1-11(19)9-13(12)22-20-14/h1-2,9-10H,3-8,19H2
InChIKeyXBJCRSPAYZVAPF-UHFFFAOYSA-N
XLogP4.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine?
The IUPAC name of 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine (CID 140837862) is 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine.
What is the SMILES notation for 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine?
The canonical SMILES for 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine is Nc1ccc2c(C3CCN(CCC(F)(F)F)CC3)nsc2c1.
What is the InChIKey of 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine?
The InChIKey is XBJCRSPAYZVAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3S/c16-15(17,18)5-8-21-6-3-10(4-7-21)14-12-2-1-11(19)9-13(12)22-20-14/h1-2,9-10H,3-8,19H2.
What are the key properties of 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine?
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine has a molecular weight of 329.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine is sourced from PubChem (CID 140837862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).