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

C40H45BrCl2F6N4O4 — CID 159302300

IUPAC3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2cnccc2C(F)(F)F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.FC(F)(F)c1ccncc1OCCBr
InChIInChI=1S/C20H22ClF3N2O2.C12H16ClNO.C8H7BrF3NO/c1-19(28-16-4-2-15(21)3-5-16)7-10-26(11-8-19)12-13-27-18-14-25-9-6-17(18)20(22,23)24;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-2-4-14-7-5-13-3-1-6(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
InChIKeyLBMHOUXCOARLBK-UHFFFAOYSA-N
MW910.62 g/mol
LogP10.80
Rot. Bonds11

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

3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine (PubChem CID 159302300) has the molecular formula C40H45BrCl2F6N4O4 and a molecular weight of 910.62 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine
PubChem CID159302300
Molecular FormulaC40H45BrCl2F6N4O4
Molecular Weight910.62 g/mol
Exact Mass908.19
IUPAC Name3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2cnccc2C(F)(F)F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.FC(F)(F)c1ccncc1OCCBr
InChIInChI=1S/C20H22ClF3N2O2.C12H16ClNO.C8H7BrF3NO/c1-19(28-16-4-2-15(21)3-5-16)7-10-26(11-8-19)12-13-27-18-14-25-9-6-17(18)20(22,23)24;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-2-4-14-7-5-13-3-1-6(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
InChIKeyLBMHOUXCOARLBK-UHFFFAOYSA-N
XLogP10.80
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.62
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine?
The IUPAC name of 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine (CID 159302300) is 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine is CC1(Oc2ccc(Cl)cc2)CCN(CCOc2cnccc2C(F)(F)F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.FC(F)(F)c1ccncc1OCCBr.
What is the InChIKey of 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine?
The InChIKey is LBMHOUXCOARLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2.C12H16ClNO.C8H7BrF3NO/c1-19(28-16-4-2-15(21)3-5-16)7-10-26(11-8-19)12-13-27-18-14-25-9-6-17(18)20(22,23)24;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-2-4-14-7-5-13-3-1-6(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.
What are the key properties of 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine?
3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine has a molecular weight of 910.62 g/mol, XLogP of 10.80, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-4-(trifluoromethyl)pyridine;4-(4-chlorophenoxy)-4-methylpiperidine;3-[2-[4-(4-chlorophenoxy)-4-methylpiperidin-1-yl]ethoxy]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 159302300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).