3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one

C16H22ClFN2O3 — CID 95335573

IUPAC3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCOc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O3/c1-12(21)11-19-5-7-20(8-6-19)16(22)4-9-23-15-3-2-13(18)10-14(15)17/h2-3,10,12,21H,4-9,11H2,1H3/t12-/m0/s1
InChIKeyWRDZDRCWNSGJAX-LBPRGKRZSA-N
MW344.81 g/mol
LogP1.77
Rot. Bonds6

About 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one

3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (PubChem CID 95335573) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
PubChem CID95335573
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Name3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCOc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O3/c1-12(21)11-19-5-7-20(8-6-19)16(22)4-9-23-15-3-2-13(18)10-14(15)17/h2-3,10,12,21H,4-9,11H2,1H3/t12-/m0/s1
InChIKeyWRDZDRCWNSGJAX-LBPRGKRZSA-N
XLogP1.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
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3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
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3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
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3-(2-chloro-4-fluorophenoxy)propanoic acid
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1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
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1-(2-chloro-4-fluorophenoxy)propan-2-ol
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3-(2-chlorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
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2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one (CID 95335573) is 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one is C[C@H](O)CN1CCN(C(=O)CCOc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
The InChIKey is WRDZDRCWNSGJAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-12(21)11-19-5-7-20(8-6-19)16(22)4-9-23-15-3-2-13(18)10-14(15)17/h2-3,10,12,21H,4-9,11H2,1H3/t12-/m0/s1.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one?
3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one has a molecular weight of 344.81 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95335573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).