4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine

C12H18F3N3OS — CID 138670633

IUPAC4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine
SMILESNCCCCN1CCc2sc(OCC(F)(F)F)nc2C1
InChIInChI=1S/C12H18F3N3OS/c13-12(14,15)8-19-11-17-9-7-18(5-2-1-4-16)6-3-10(9)20-11/h1-8,16H2
InChIKeyNULAFPDXSNTYNM-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.18
Rot. Bonds6

About 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine

4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine (PubChem CID 138670633) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine
PubChem CID138670633
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine
SMILESNCCCCN1CCc2sc(OCC(F)(F)F)nc2C1
InChIInChI=1S/C12H18F3N3OS/c13-12(14,15)8-19-11-17-9-7-18(5-2-1-4-16)6-3-10(9)20-11/h1-8,16H2
InChIKeyNULAFPDXSNTYNM-UHFFFAOYSA-N
XLogP2.18
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine (CID 138670633) is 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine is NCCCCN1CCc2sc(OCC(F)(F)F)nc2C1.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine?
The InChIKey is NULAFPDXSNTYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c13-12(14,15)8-19-11-17-9-7-18(5-2-1-4-16)6-3-10(9)20-11/h1-8,16H2.
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine?
4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine has a molecular weight of 309.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-amine is sourced from PubChem (CID 138670633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).