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

C21H27FN2O2 — CID 1036651

IUPAC(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(c3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C21H27FN2O2/c1-16-7-8-21(17(2)13-16)26-15-18(25)14-23-9-11-24(12-10-23)20-6-4-3-5-19(20)22/h3-8,13,18,25H,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyARUXCJMEZYAOCZ-GOSISDBHSA-N
MW358.46 g/mol
LogP3.00
Rot. Bonds6

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

(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 1036651) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID1036651
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN2CCN(c3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C21H27FN2O2/c1-16-7-8-21(17(2)13-16)26-15-18(25)14-23-9-11-24(12-10-23)20-6-4-3-5-19(20)22/h3-8,13,18,25H,9-12,14-15H2,1-2H3/t18-/m1/s1
InChIKeyARUXCJMEZYAOCZ-GOSISDBHSA-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

1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594
1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 18807413
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 126476541
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
1-(4-chloro-2-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750454
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 1036651) is (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is Cc1ccc(OC[C@H](O)CN2CCN(c3ccccc3F)CC2)c(C)c1.
What is the InChIKey of (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is ARUXCJMEZYAOCZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-16-7-8-21(17(2)13-16)26-15-18(25)14-23-9-11-24(12-10-23)20-6-4-3-5-19(20)22/h3-8,13,18,25H,9-12,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-(2,4-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 (2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 1036651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).