2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

C14H18BrFN2O — CID 61036558

IUPAC2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN2O/c1-17(10-14(19)18-6-2-3-7-18)9-11-4-5-13(16)12(15)8-11/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyAHCRAKYSNFLWNX-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.64
Rot. Bonds4

About 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 61036558) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID61036558
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN2O/c1-17(10-14(19)18-6-2-3-7-18)9-11-4-5-13(16)12(15)8-11/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyAHCRAKYSNFLWNX-UHFFFAOYSA-N
XLogP2.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2503963
(3-Bromo-benzyl)-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 10085970
N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 62679370
2-[(4-bromophenyl)methyl-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2541418
N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)propanamide
CID 47208514
N-[(5-bromo-2-fluorophenyl)methyl]-2-(carbamoylamino)-N-ethylpropanamide
CID 53519517
2-((3-Bromobenzyl)(isopropyl)amino)acetamide
CID 56810079
1-[4-[(3-Bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 71683285
1-[3-[1-(5-Bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one
CID 71916310
1-[4-[(3-Bromo-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 71979107
2-[2-(2-bromophenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 118740669
N-[(3-bromophenyl)methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
CID 170695989

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 61036558) is 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is AHCRAKYSNFLWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-17(10-14(19)18-6-2-3-7-18)9-11-4-5-13(16)12(15)8-11/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 329.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 61036558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).