3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine

C16H16ClF3N4O — CID 53493921

IUPAC3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine
SMILESCc1cnnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C16H16ClF3N4O/c1-10-9-21-23-15(22-10)24-6-4-12(5-7-24)25-14-8-11(16(18,19)20)2-3-13(14)17/h2-3,8-9,12H,4-7H2,1H3
InChIKeyJCKWAMLBAVAUAV-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.90
Rot. Bonds3

About 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine

3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine (PubChem CID 53493921) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine
PubChem CID53493921
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine
SMILESCc1cnnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C16H16ClF3N4O/c1-10-9-21-23-15(22-10)24-6-4-12(5-7-24)25-14-8-11(16(18,19)20)2-3-13(14)17/h2-3,8-9,12H,4-7H2,1H3
InChIKeyJCKWAMLBAVAUAV-UHFFFAOYSA-N
XLogP3.90
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine?
The IUPAC name of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine (CID 53493921) is 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine.
What is the SMILES notation for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine?
The canonical SMILES for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine is Cc1cnnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine?
The InChIKey is JCKWAMLBAVAUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c1-10-9-21-23-15(22-10)24-6-4-12(5-7-24)25-14-8-11(16(18,19)20)2-3-13(14)17/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine?
3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine has a molecular weight of 372.78 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-methyl-1,2,4-triazine is sourced from PubChem (CID 53493921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).