1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one

C21H22F3NO3 — CID 112836380

IUPAC1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H22F3NO3/c1-21(2,28-17-6-3-14(22)4-7-17)20(26)25-11-9-16(10-12-25)27-19-8-5-15(23)13-18(19)24/h3-8,13,16H,9-12H2,1-2H3
InChIKeyLGDLHPNNEFRCIW-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.33
Rot. Bonds5

About 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one (PubChem CID 112836380) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one
PubChem CID112836380
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H22F3NO3/c1-21(2,28-17-6-3-14(22)4-7-17)20(26)25-11-9-16(10-12-25)27-19-8-5-15(23)13-18(19)24/h3-8,13,16H,9-12H2,1-2H3
InChIKeyLGDLHPNNEFRCIW-UHFFFAOYSA-N
XLogP4.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 60956642
methyl 1-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperidine-4-carboxylate
CID 86977288
2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836343
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124698879
2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 175467284
2-(3,4-dichlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836556
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700
2-amino-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120986431
(2-aminophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 119944781
2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997590
4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 112836587
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-4-carboxamide
CID 754662

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one (CID 112836380) is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one is CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one?
The InChIKey is LGDLHPNNEFRCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-21(2,28-17-6-3-14(22)4-7-17)20(26)25-11-9-16(10-12-25)27-19-8-5-15(23)13-18(19)24/h3-8,13,16H,9-12H2,1-2H3.
What are the key properties of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one?
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one has a molecular weight of 393.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one is sourced from PubChem (CID 112836380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).