1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C24H31F3N2O3 — CID 18865075

IUPAC1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1cccc(C)c1OCCOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F3N2O3/c1-18-5-3-6-19(2)23(18)32-14-13-31-17-22(30)16-28-9-11-29(12-10-28)21-8-4-7-20(15-21)24(25,26)27/h3-8,15,22,30H,9-14,16-17H2,1-2H3
InChIKeyBOFWIGMMBMRXQK-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.90
Rot. Bonds9

About 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 18865075) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID18865075
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESCc1cccc(C)c1OCCOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F3N2O3/c1-18-5-3-6-19(2)23(18)32-14-13-31-17-22(30)16-28-9-11-29(12-10-28)21-8-4-7-20(15-21)24(25,26)27/h3-8,15,22,30H,9-14,16-17H2,1-2H3
InChIKeyBOFWIGMMBMRXQK-UHFFFAOYSA-N
XLogP3.90
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.90
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-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 34064800
1-(2-phenylpropoxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18884587
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 34064926
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 15634210
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 98768954
1-[(2-chlorophenyl)methoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 55346466
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150300
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150298
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 18865075) is 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is Cc1cccc(C)c1OCCOCC(O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is BOFWIGMMBMRXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c1-18-5-3-6-19(2)23(18)32-14-13-31-17-22(30)16-28-9-11-29(12-10-28)21-8-4-7-20(15-21)24(25,26)27/h3-8,15,22,30H,9-14,16-17H2,1-2H3.
What are the key properties of 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 452.52 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 18865075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).