1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

C21H25BrF2N2O3 — CID 18884562

IUPAC1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COCCOc1c(F)cc(Br)cc1F)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25BrF2N2O3/c22-16-12-19(23)21(20(24)13-16)29-11-10-28-15-18(27)14-25-6-8-26(9-7-25)17-4-2-1-3-5-17/h1-5,12-13,18,27H,6-11,14-15H2
InChIKeyMFODLNBKCHKBPF-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.31
Rot. Bonds9

About 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 18884562) has the molecular formula C21H25BrF2N2O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID18884562
Molecular FormulaC21H25BrF2N2O3
Molecular Weight471.34 g/mol
Exact Mass470.10
IUPAC Name1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COCCOc1c(F)cc(Br)cc1F)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25BrF2N2O3/c22-16-12-19(23)21(20(24)13-16)29-11-10-28-15-18(27)14-25-6-8-26(9-7-25)17-4-2-1-3-5-17/h1-5,12-13,18,27H,6-11,14-15H2
InChIKeyMFODLNBKCHKBPF-UHFFFAOYSA-N
XLogP3.31
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 18884559
1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18865075
1-(6-bromonaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2949531
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 30930104
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 9498976
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 18884562) is 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is OC(COCCOc1c(F)cc(Br)cc1F)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is MFODLNBKCHKBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N2O3/c22-16-12-19(23)21(20(24)13-16)29-11-10-28-15-18(27)14-25-6-8-26(9-7-25)17-4-2-1-3-5-17/h1-5,12-13,18,27H,6-11,14-15H2.
What are the key properties of 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 471.34 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 18884562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).