1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride

C28H42BrClF2N2O4 — CID 157156072

IUPAC1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
SMILESCC1(O)CCCN(CCOc2ccccc2F)C1.CC1(O)CCCNC1.Cl.Fc1ccccc1OCCBr
InChIInChI=1S/C14H20FNO2.C8H8BrFO.C6H13NO.ClH/c1-14(17)7-4-8-16(11-14)9-10-18-13-6-3-2-5-12(13)15;9-5-6-11-8-4-2-1-3-7(8)10;1-6(8)3-2-4-7-5-6;/h2-3,5-6,17H,4,7-11H2,1H3;1-4H,5-6H2;7-8H,2-5H2,1H3;1H
InChIKeyGUBSWTKRWGJGMW-UHFFFAOYSA-N
MW624.01 g/mol
LogP5.19
Rot. Bonds7

About 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride

1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride (PubChem CID 157156072) has the molecular formula C28H42BrClF2N2O4 and a molecular weight of 624.01 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
PubChem CID157156072
Molecular FormulaC28H42BrClF2N2O4
Molecular Weight624.01 g/mol
Exact Mass622.20
IUPAC Name1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride
SMILESCC1(O)CCCN(CCOc2ccccc2F)C1.CC1(O)CCCNC1.Cl.Fc1ccccc1OCCBr
InChIInChI=1S/C14H20FNO2.C8H8BrFO.C6H13NO.ClH/c1-14(17)7-4-8-16(11-14)9-10-18-13-6-3-2-5-12(13)15;9-5-6-11-8-4-2-1-3-7(8)10;1-6(8)3-2-4-7-5-6;/h2-3,5-6,17H,4,7-11H2,1H3;1-4H,5-6H2;7-8H,2-5H2,1H3;1H
InChIKeyGUBSWTKRWGJGMW-UHFFFAOYSA-N
XLogP5.19
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.01
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
The IUPAC name of 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride (CID 157156072) is 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride.
What is the SMILES notation for 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
The canonical SMILES for 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride is CC1(O)CCCN(CCOc2ccccc2F)C1.CC1(O)CCCNC1.Cl.Fc1ccccc1OCCBr.
What is the InChIKey of 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
The InChIKey is GUBSWTKRWGJGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2.C8H8BrFO.C6H13NO.ClH/c1-14(17)7-4-8-16(11-14)9-10-18-13-6-3-2-5-12(13)15;9-5-6-11-8-4-2-1-3-7(8)10;1-6(8)3-2-4-7-5-6;/h2-3,5-6,17H,4,7-11H2,1H3;1-4H,5-6H2;7-8H,2-5H2,1H3;1H.
What are the key properties of 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride?
1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride has a molecular weight of 624.01 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-2-fluorobenzene;1-[2-(2-fluorophenoxy)ethyl]-3-methylpiperidin-3-ol;3-methylpiperidin-3-ol;hydrochloride is sourced from PubChem (CID 157156072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).