3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid

C17H19Cl2F3N4O2 — CID 154844103

IUPAC3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)n1cc(C2CCCNC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18Cl2N4.C2HF3O2/c1-10(11-4-5-13(16)14(17)7-11)21-9-15(19-20-21)12-3-2-6-18-8-12;3-2(4,5)1(6)7/h4-5,7,9-10,12,18H,2-3,6,8H2,1H3;(H,6,7)
InChIKeyRRJLZGIGEHFKIH-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.29
Rot. Bonds3

About 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid

3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154844103) has the molecular formula C17H19Cl2F3N4O2 and a molecular weight of 439.27 g/mol. Its IUPAC name is 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID154844103
Molecular FormulaC17H19Cl2F3N4O2
Molecular Weight439.27 g/mol
Exact Mass438.08
IUPAC Name3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid
SMILESCC(c1ccc(Cl)c(Cl)c1)n1cc(C2CCCNC2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18Cl2N4.C2HF3O2/c1-10(11-4-5-13(16)14(17)7-11)21-9-15(19-20-21)12-3-2-6-18-8-12;3-2(4,5)1(6)7/h4-5,7,9-10,12,18H,2-3,6,8H2,1H3;(H,6,7)
InChIKeyRRJLZGIGEHFKIH-UHFFFAOYSA-N
XLogP4.29
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid (CID 154844103) is 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid is CC(c1ccc(Cl)c(Cl)c1)n1cc(C2CCCNC2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is RRJLZGIGEHFKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4.C2HF3O2/c1-10(11-4-5-13(16)14(17)7-11)21-9-15(19-20-21)12-3-2-6-18-8-12;3-2(4,5)1(6)7/h4-5,7,9-10,12,18H,2-3,6,8H2,1H3;(H,6,7).
What are the key properties of 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid?
3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 439.27 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3,4-dichlorophenyl)ethyl]triazol-4-yl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154844103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).