2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one

C20H20ClF2NO3 — CID 112836372

IUPAC2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20ClF2NO3/c1-13(26-17-4-2-3-14(21)11-17)20(25)24-9-7-16(8-10-24)27-19-6-5-15(22)12-18(19)23/h2-6,11-13,16H,7-10H2,1H3
InChIKeyIOOSLQZJXYHSNJ-UHFFFAOYSA-N
MW395.83 g/mol
LogP4.46
Rot. Bonds5

About 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one

2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 112836372) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
PubChem CID112836372
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Name2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20ClF2NO3/c1-13(26-17-4-2-3-14(21)11-17)20(25)24-9-7-16(8-10-24)27-19-6-5-15(22)12-18(19)23/h2-6,11-13,16H,7-10H2,1H3
InChIKeyIOOSLQZJXYHSNJ-UHFFFAOYSA-N
XLogP4.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836556
2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836343
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
CID 55185310
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
4-chloro-N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112836632
(2S)-2-(3-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 1290925
2-(3-chlorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60957511
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 110611152
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one (CID 112836372) is 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is IOOSLQZJXYHSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c1-13(26-17-4-2-3-14(21)11-17)20(25)24-9-7-16(8-10-24)27-19-6-5-15(22)12-18(19)23/h2-6,11-13,16H,7-10H2,1H3.
What are the key properties of 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 395.83 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 112836372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).