1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride

C40H48BrCl3F2N2O4 — CID 162238753

IUPAC1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccccc2F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.Cl.Fc1ccccc1OCCBr
InChIInChI=1S/C20H23ClFNO2.C12H16ClNO.C8H8BrFO.ClH/c1-20(25-17-8-6-16(21)7-9-17)10-12-23(13-11-20)14-15-24-19-5-3-2-4-18(19)22;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-9H,10-15H2,1H3;2-5,14H,6-9H2,1H3;1-4H,5-6H2;1H
InChIKeyDDKVVSICZODMJG-UHFFFAOYSA-N
MW845.09 g/mol
LogP10.67
Rot. Bonds11

About 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride

1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride (PubChem CID 162238753) has the molecular formula C40H48BrCl3F2N2O4 and a molecular weight of 845.09 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride
PubChem CID162238753
Molecular FormulaC40H48BrCl3F2N2O4
Molecular Weight845.09 g/mol
Exact Mass842.18
IUPAC Name1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccccc2F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.Cl.Fc1ccccc1OCCBr
InChIInChI=1S/C20H23ClFNO2.C12H16ClNO.C8H8BrFO.ClH/c1-20(25-17-8-6-16(21)7-9-17)10-12-23(13-11-20)14-15-24-19-5-3-2-4-18(19)22;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-9H,10-15H2,1H3;2-5,14H,6-9H2,1H3;1-4H,5-6H2;1H
InChIKeyDDKVVSICZODMJG-UHFFFAOYSA-N
XLogP10.67
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.09
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethoxy)-2-fluorobenzene;3-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 160904736
1-(2-bromoethoxy)-2-chlorobenzene;1-[2-(2-chlorophenoxy)ethyl]-4-methyl-4-phenoxypiperidine;4-methyl-4-phenoxypiperidine;hydrochloride
CID 158779869
1-(2-bromoethoxy)-4-chlorobenzene;3-(4-chlorophenoxy)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine;3-(4-chlorophenoxy)-3-methylpyrrolidine
CID 158289546
4-(2-chlorophenoxy)-1-[2-(4-fluorophenoxy)ethyl]-4-methylpiperidine
CID 121418729
4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-methoxyphenoxy)ethyl]-4-methylpiperidine
CID 121418386
4-(4-chlorophenoxy)-1-[2-(5-fluoro-2-propan-2-yloxyphenoxy)ethyl]-4-methylpiperidine
CID 121418407
4-(4-chlorophenoxy)-4-methyl-1-(4-phenoxybutyl)piperidine
CID 121418465
1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
CID 157156072
2-[2-(dimethylamino)phenoxy]acetaldehyde;N,N-dimethyl-2-[2-(4-methyl-4-phenoxypiperidin-1-yl)ethoxy]aniline;4-methyl-4-phenoxypiperidine
CID 159823612
1-[2-(2-ethenylphenoxy)ethyl]-4-methyl-4-phenoxypiperidine
CID 121429936
1-[2-(2,3-difluorophenoxy)ethyl]piperazine
CID 63037635
1-[2-[4-(fluoromethyl)phenoxy]ethyl]-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 123651521

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride?
The IUPAC name of 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride (CID 162238753) is 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride.
What is the SMILES notation for 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride?
The canonical SMILES for 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride is CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccccc2F)CC1.CC1(Oc2ccc(Cl)cc2)CCNCC1.Cl.Fc1ccccc1OCCBr.
What is the InChIKey of 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride?
The InChIKey is DDKVVSICZODMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO2.C12H16ClNO.C8H8BrFO.ClH/c1-20(25-17-8-6-16(21)7-9-17)10-12-23(13-11-20)14-15-24-19-5-3-2-4-18(19)22;1-12(6-8-14-9-7-12)15-11-4-2-10(13)3-5-11;9-5-6-11-8-4-2-1-3-7(8)10;/h2-9H,10-15H2,1H3;2-5,14H,6-9H2,1H3;1-4H,5-6H2;1H.
What are the key properties of 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride?
1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride has a molecular weight of 845.09 g/mol, XLogP of 10.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-2-fluorobenzene;4-(4-chlorophenoxy)-1-[2-(2-fluorophenoxy)ethyl]-4-methylpiperidine;4-(4-chlorophenoxy)-4-methylpiperidine;hydrochloride is sourced from PubChem (CID 162238753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).