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

C15H20BrFN2O2 — CID 124575164

IUPAC(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCN[C@H]1CCCN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C15H20BrFN2O2/c1-10(21-14-6-5-11(17)8-13(14)16)15(20)19-7-3-4-12(9-19)18-2/h5-6,8,10,12,18H,3-4,7,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyKWWKIWHDPGTOSF-JQWIXIFHSA-N
MW359.24 g/mol
LogP2.57
Rot. Bonds4

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

(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one (PubChem CID 124575164) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
PubChem CID124575164
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Name(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
SMILESCN[C@H]1CCCN(C(=O)[C@H](C)Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C15H20BrFN2O2/c1-10(21-14-6-5-11(17)8-13(14)16)15(20)19-7-3-4-12(9-19)18-2/h5-6,8,10,12,18H,3-4,7,9H2,1-2H3/t10-,12-/m0/s1
InChIKeyKWWKIWHDPGTOSF-JQWIXIFHSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124686246
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
2-(2-bromo-4-fluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488313
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124611559
2-(2-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 43083012
2-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493382
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124694931
N-[1-[2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]acetamide
CID 87005926
2-(2-chloro-4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119564143
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167761
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-(methylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one (CID 124575164) is (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one is CN[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-(methylamino)piperidin-1-yl]propan-1-one?
The InChIKey is KWWKIWHDPGTOSF-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-10(21-14-6-5-11(17)8-13(14)16)15(20)19-7-3-4-12(9-19)18-2/h5-6,8,10,12,18H,3-4,7,9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one?
(2S)-2-(2-bromo-4-fluorophenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one has a molecular weight of 359.24 g/mol, XLogP of 2.57, 4 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-(methylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124575164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).