1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

C14H17BrFNO — CID 79546408

IUPAC1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFNO/c1-10(18)7-12-3-2-6-17(12)9-11-4-5-14(16)13(15)8-11/h4-5,8,12H,2-3,6-7,9H2,1H3
InChIKeyMTKMXVIOEJREEW-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 79546408) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID79546408
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFNO/c1-10(18)7-12-3-2-6-17(12)9-11-4-5-14(16)13(15)8-11/h4-5,8,12H,2-3,6-7,9H2,1H3
InChIKeyMTKMXVIOEJREEW-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 2-(3-bromophenyl)-3-oxopyrrolidine-1-carboxylate
CID 155821580
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-2-amine
CID 20687181
1-[(3-Bromo-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 61531946
1-[(3-Bromo-4-fluorophenyl)methyl]-5-tert-butylpyrrolidine-2,4-dione
CID 91105633
4-Acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one
CID 91562273
N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclopentylacetamide
CID 123192376
8-[2-(4-Bromo-2-fluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
CID 149758514
1-[2-(3-Bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 164883026
2-[(3-Bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one
CID 166107532
Tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
CID 170717146
1-[(5-Bromo-2-fluorophenyl)methyl]-6-methylpiperidin-2-one
CID 177164898
(1R,5S)-8-[(2-bromo-5-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 177940568

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (CID 79546408) is 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is MTKMXVIOEJREEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10(18)7-12-3-2-6-17(12)9-11-4-5-14(16)13(15)8-11/h4-5,8,12H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 314.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79546408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).