1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

C21H27FN2O2 — CID 18807413

IUPAC1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCc1cccc(OCC(O)CN2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H27FN2O2/c1-16-6-5-9-21(17(16)2)26-15-18(25)14-23-10-12-24(13-11-23)20-8-4-3-7-19(20)22/h3-9,18,25H,10-15H2,1-2H3
InChIKeyINDVVDWOSJXEJK-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.00
Rot. Bonds6

About 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 18807413) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID18807413
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCc1cccc(OCC(O)CN2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H27FN2O2/c1-16-6-5-9-21(17(16)2)26-15-18(25)14-23-10-12-24(13-11-23)20-8-4-3-7-19(20)22/h3-9,18,25H,10-15H2,1-2H3
InChIKeyINDVVDWOSJXEJK-UHFFFAOYSA-N
XLogP3.00
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1036651
1-(2,3-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 16798655
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
1-(azepan-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol chloride
CID 46863854
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768
1-(2,3-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 16798644
1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride
CID 3049135
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 2132816
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 126476541
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 18807413) is 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is Cc1cccc(OCC(O)CN2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is INDVVDWOSJXEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-16-6-5-9-21(17(16)2)26-15-18(25)14-23-10-12-24(13-11-23)20-8-4-3-7-19(20)22/h3-9,18,25H,10-15H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 358.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 18807413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).