4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride

C40H46BrCl3F6N4O4 — CID 160589629

IUPAC4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccncc2C(F)(F)F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.Cl.FC(F)(F)c1cnccc1OCCBr
InChIInChI=1S/C20H22ClF3N2O2.C12H16ClNO.C8H7BrF3NO.ClH/c1-19(28-16-4-2-15(21)3-5-16)7-10-26(11-8-19)12-13-27-18-6-9-25-14-17(18)20(22,23)24;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-2-4-14-7-1-3-13-5-6(7)8(10,11)12;/h2-6,9,14H,7-8,10-13H2,1H3;2-5,14H,6-9H2,1H3;1,3,5H,2,4H2;1H
InChIKeyPGFKDNHVKAAPQU-UHFFFAOYSA-N
MW947.08 g/mol
LogP11.22
Rot. Bonds11

About 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride

4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride (PubChem CID 160589629) has the molecular formula C40H46BrCl3F6N4O4 and a molecular weight of 947.08 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride.

Molecular Properties

Compound Name4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride
PubChem CID160589629
Molecular FormulaC40H46BrCl3F6N4O4
Molecular Weight947.08 g/mol
Exact Mass944.17
IUPAC Name4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccncc2C(F)(F)F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.Cl.FC(F)(F)c1cnccc1OCCBr
InChIInChI=1S/C20H22ClF3N2O2.C12H16ClNO.C8H7BrF3NO.ClH/c1-19(28-16-4-2-15(21)3-5-16)7-10-26(11-8-19)12-13-27-18-6-9-25-14-17(18)20(22,23)24;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-2-4-14-7-1-3-13-5-6(7)8(10,11)12;/h2-6,9,14H,7-8,10-13H2,1H3;2-5,14H,6-9H2,1H3;1,3,5H,2,4H2;1H
InChIKeyPGFKDNHVKAAPQU-UHFFFAOYSA-N
XLogP11.22
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.08
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride?
The IUPAC name of 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride (CID 160589629) is 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride.
What is the SMILES notation for 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride?
The canonical SMILES for 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride is CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccncc2C(F)(F)F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.Cl.FC(F)(F)c1cnccc1OCCBr.
What is the InChIKey of 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride?
The InChIKey is PGFKDNHVKAAPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2.C12H16ClNO.C8H7BrF3NO.ClH/c1-19(28-16-4-2-15(21)3-5-16)7-10-26(11-8-19)12-13-27-18-6-9-25-14-17(18)20(22,23)24;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-2-4-14-7-1-3-13-5-6(7)8(10,11)12;/h2-6,9,14H,7-8,10-13H2,1H3;2-5,14H,6-9H2,1H3;1,3,5H,2,4H2;1H.
What are the key properties of 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride?
4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride has a molecular weight of 947.08 g/mol, XLogP of 11.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-3-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;4-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-3-(trifluoromethyl)pyridine;hydrochloride is sourced from PubChem (CID 160589629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).