(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one

C16H22BrFN2O2 — CID 124686246

IUPAC(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNC[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C16H22BrFN2O2/c1-11(22-15-6-5-13(18)8-14(15)17)16(21)20-7-3-4-12(10-20)9-19-2/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZXGMYVDDVKWJBH-RYUDHWBXSA-N
MW373.27 g/mol
LogP2.81
Rot. Bonds5

About (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one

(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one (PubChem CID 124686246) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
PubChem CID124686246
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Name(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
SMILESCNC[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C16H22BrFN2O2/c1-11(22-15-6-5-13(18)8-14(15)17)16(21)20-7-3-4-12(10-20)9-19-2/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZXGMYVDDVKWJBH-RYUDHWBXSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575164
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
2-(2-chlorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396508
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025
2-(3-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539612
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395820
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124694931
(2R)-2-(2,4-difluorophenoxy)-3-methyl-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 125146491
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one (CID 124686246) is (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one is CNC[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C1.
What is the InChIKey of (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
The InChIKey is ZXGMYVDDVKWJBH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c1-11(22-15-6-5-13(18)8-14(15)17)16(21)20-7-3-4-12(10-20)9-19-2/h5-6,8,11-12,19H,3-4,7,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one?
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one has a molecular weight of 373.27 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124686246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).