1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

C15H20BrFN2O — CID 97093534

IUPAC1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](NCc2ccc(Br)cc2F)[C@H](C)C1
InChIInChI=1S/C15H20BrFN2O/c1-10-9-19(11(2)20)6-5-15(10)18-8-12-3-4-13(16)7-14(12)17/h3-4,7,10,15,18H,5-6,8-9H2,1-2H3/t10-,15-/m1/s1
InChIKeyOFKVFLYVOULTFT-MEBBXXQBSA-N
MW343.24 g/mol
LogP2.93
Rot. Bonds3

About 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97093534) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97093534
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](NCc2ccc(Br)cc2F)[C@H](C)C1
InChIInChI=1S/C15H20BrFN2O/c1-10-9-19(11(2)20)6-5-15(10)18-8-12-3-4-13(16)7-14(12)17/h3-4,7,10,15,18H,5-6,8-9H2,1-2H3/t10-,15-/m1/s1
InChIKeyOFKVFLYVOULTFT-MEBBXXQBSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R,4S)-4-[(5-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093478
1-[4-[(4-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43224288
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093544
1-[(3R,4S)-4-(1,3-benzodioxol-4-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
CID 97093592
(3R,4S)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine;(3S,4R)-N-[(2,4-difluorophenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 159445315
1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 97025004
1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 71927424
1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 97097300
1-[(3S,4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-methylpiperidin-1-yl]ethanone
CID 97093585
1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927533
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (CID 97093534) is 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](NCc2ccc(Br)cc2F)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is OFKVFLYVOULTFT-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-10-9-19(11(2)20)6-5-15(10)18-8-12-3-4-13(16)7-14(12)17/h3-4,7,10,15,18H,5-6,8-9H2,1-2H3/t10-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 343.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97093534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).