2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine

C12H16ClF3N4O — CID 82781998

IUPAC2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine
SMILESFC(F)(F)CCCOc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H16ClF3N4O/c13-9-17-10(20-6-2-1-3-7-20)19-11(18-9)21-8-4-5-12(14,15)16/h1-8H2
InChIKeyQTQNVAHXDULMDN-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.24
Rot. Bonds5

About 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine

2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine (PubChem CID 82781998) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine
PubChem CID82781998
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine
SMILESFC(F)(F)CCCOc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H16ClF3N4O/c13-9-17-10(20-6-2-1-3-7-20)19-11(18-9)21-8-4-5-12(14,15)16/h1-8H2
InChIKeyQTQNVAHXDULMDN-UHFFFAOYSA-N
XLogP3.24
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine (CID 82781998) is 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine is FC(F)(F)CCCOc1nc(Cl)nc(N2CCCCC2)n1.
What is the InChIKey of 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine?
The InChIKey is QTQNVAHXDULMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c13-9-17-10(20-6-2-1-3-7-20)19-11(18-9)21-8-4-5-12(14,15)16/h1-8H2.
What are the key properties of 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine?
2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine has a molecular weight of 324.73 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-piperidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine is sourced from PubChem (CID 82781998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).