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

C20H20BrF2NO3 — CID 112836343

IUPAC2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20BrF2NO3/c1-13(26-16-5-2-14(21)3-6-16)20(25)24-10-8-17(9-11-24)27-19-7-4-15(22)12-18(19)23/h2-7,12-13,17H,8-11H2,1H3
InChIKeyCTIPNHSYWJOMBP-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.56
Rot. Bonds5

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

2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one (PubChem CID 112836343) has the molecular formula C20H20BrF2NO3 and a molecular weight of 440.28 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
PubChem CID112836343
Molecular FormulaC20H20BrF2NO3
Molecular Weight440.28 g/mol
Exact Mass439.06
IUPAC Name2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20BrF2NO3/c1-13(26-16-5-2-14(21)3-6-16)20(25)24-10-8-17(9-11-24)27-19-7-4-15(22)12-18(19)23/h2-7,12-13,17H,8-11H2,1H3
InChIKeyCTIPNHSYWJOMBP-UHFFFAOYSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.56
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-(3-chlorophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836372
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-amino-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120986431
(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one
CID 112836380
(6-bromo-1H-indol-2-yl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112843506
4-chloro-N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112836632
2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916938
2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66261639
[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836546
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one (CID 112836343) is 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
The InChIKey is CTIPNHSYWJOMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2NO3/c1-13(26-16-5-2-14(21)3-6-16)20(25)24-10-8-17(9-11-24)27-19-7-4-15(22)12-18(19)23/h2-7,12-13,17H,8-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one has a molecular weight of 440.28 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 112836343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).