1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

C14H16BrF2NO — CID 106264063

IUPAC1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2NO/c1-9(19)7-10-3-2-6-18(10)8-11-13(16)5-4-12(15)14(11)17/h4-5,10H,2-3,6-8H2,1H3
InChIKeyQZRGMKCIGYDOBJ-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.67
Rot. Bonds4

About 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 106264063) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID106264063
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2NO/c1-9(19)7-10-3-2-6-18(10)8-11-13(16)5-4-12(15)14(11)17/h4-5,10H,2-3,6-8H2,1H3
InChIKeyQZRGMKCIGYDOBJ-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclopentylacetamide
CID 123192376
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
(1R,5S)-8-[(2-bromo-5-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 177940568
8-[(2-Bromo-5-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 178609546
1-[(5-Bromo-2-fluorophenyl)methyl]piperidin-4-one
CID 24703202
(5-Bromo-2-fluorophenyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 48193456
(5-Bromo-2-fluorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 54885698
1-[(3-Bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 55220066
1-[1-[(2-Bromo-4-fluorophenyl)methyl]piperidin-2-yl]ethanone
CID 55257191

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (CID 106264063) is 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is QZRGMKCIGYDOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-9(19)7-10-3-2-6-18(10)8-11-13(16)5-4-12(15)14(11)17/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of 1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 332.19 g/mol, XLogP of 3.67, 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-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 106264063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).