2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine

C13H16ClF3N2O — CID 82701748

IUPAC2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccnc1N1CCC(OCCCl)CC1
InChIInChI=1S/C13H16ClF3N2O/c14-5-9-20-10-3-7-19(8-4-10)12-11(13(15,16)17)2-1-6-18-12/h1-2,6,10H,3-5,7-9H2
InChIKeyKRQGRRKJNSRHLV-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.32
Rot. Bonds4

About 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine

2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine (PubChem CID 82701748) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine
PubChem CID82701748
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cccnc1N1CCC(OCCCl)CC1
InChIInChI=1S/C13H16ClF3N2O/c14-5-9-20-10-3-7-19(8-4-10)12-11(13(15,16)17)2-1-6-18-12/h1-2,6,10H,3-5,7-9H2
InChIKeyKRQGRRKJNSRHLV-UHFFFAOYSA-N
XLogP3.32
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine (CID 82701748) is 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine is FC(F)(F)c1cccnc1N1CCC(OCCCl)CC1.
What is the InChIKey of 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is KRQGRRKJNSRHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c14-5-9-20-10-3-7-19(8-4-10)12-11(13(15,16)17)2-1-6-18-12/h1-2,6,10H,3-5,7-9H2.
What are the key properties of 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine?
2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 308.73 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 82701748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).