1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone

C15H20BrFN2O2 — CID 124592217

IUPAC1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)COc2ccc(Br)cc2F)C1
InChIInChI=1S/C15H20BrFN2O2/c1-10(18)11-3-2-6-19(8-11)15(20)9-21-14-5-4-12(16)7-13(14)17/h4-5,7,10-11H,2-3,6,8-9,18H2,1H3/t10-,11+/m0/s1
InChIKeyTYYAQXAKTNZVLD-WDEREUQCSA-N
MW359.24 g/mol
LogP2.55
Rot. Bonds4

About 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone

1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone (PubChem CID 124592217) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
PubChem CID124592217
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Name1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)COc2ccc(Br)cc2F)C1
InChIInChI=1S/C15H20BrFN2O2/c1-10(18)11-3-2-6-19(8-11)15(20)9-21-14-5-4-12(16)7-13(14)17/h4-5,7,10-11H,2-3,6,8-9,18H2,1H3/t10-,11+/m0/s1
InChIKeyTYYAQXAKTNZVLD-WDEREUQCSA-N
XLogP2.55
TPSA55.56 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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone with MolForge

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone;hydrochloride
CID 119592635
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone;hydrochloride
CID 119593611
methyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]pyrrolidine-3-carboxylate
CID 112733560
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124702240
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
2-(4-bromo-2-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119637827
2-(2,4-difluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489358
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone (CID 124592217) is 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone is C[C@H](N)[C@@H]1CCCN(C(=O)COc2ccc(Br)cc2F)C1.
What is the InChIKey of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
The InChIKey is TYYAQXAKTNZVLD-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-10(18)11-3-2-6-19(8-11)15(20)9-21-14-5-4-12(16)7-13(14)17/h4-5,7,10-11H,2-3,6,8-9,18H2,1H3/t10-,11+/m0/s1.
What are the key properties of 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone has a molecular weight of 359.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone is sourced from PubChem (CID 124592217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).