(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

C20H23ClF2N2O2 — CID 7189282

IUPAC(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H23ClF2N2O2/c21-19-2-1-3-20(23)18(19)13-25-10-8-24(9-11-25)12-16(26)14-27-17-6-4-15(22)5-7-17/h1-7,16,26H,8-14H2/t16-/m0/s1
InChIKeyPOYZVUMNAYLQAL-INIZCTEOSA-N
MW396.87 g/mol
LogP3.18
Rot. Bonds7

About (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 7189282) has the molecular formula C20H23ClF2N2O2 and a molecular weight of 396.87 g/mol. Its IUPAC name is (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID7189282
Molecular FormulaC20H23ClF2N2O2
Molecular Weight396.87 g/mol
Exact Mass396.14
IUPAC Name(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H23ClF2N2O2/c21-19-2-1-3-20(23)18(19)13-25-10-8-24(9-11-25)12-16(26)14-27-17-6-4-15(22)5-7-17/h1-7,16,26H,8-14H2/t16-/m0/s1
InChIKeyPOYZVUMNAYLQAL-INIZCTEOSA-N
XLogP3.18
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 66551959
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 3701376
1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 4254699
(2R)-1-(4-chlorophenoxy)-3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 66550775
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(4-methylphenyl)ethanol
CID 167888942
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
1-(2-chloro-6-fluorophenyl)-3-phenoxypropan-2-ol
CID 55104112

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (CID 7189282) is (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is POYZVUMNAYLQAL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClF2N2O2/c21-19-2-1-3-20(23)18(19)13-25-10-8-24(9-11-25)12-16(26)14-27-17-6-4-15(22)5-7-17/h1-7,16,26H,8-14H2/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?
(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 396.87 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 7189282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).