1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

C14H17BrFNO — CID 79545994

IUPAC1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO/c1-10(18)7-13-3-2-6-17(13)9-11-8-12(15)4-5-14(11)16/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyXJSTXAYBKVFSRG-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.53
Rot. Bonds4

About 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one

1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 79545994) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID79545994
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO/c1-10(18)7-13-3-2-6-17(13)9-11-8-12(15)4-5-14(11)16/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeyXJSTXAYBKVFSRG-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

Analyze 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one (CID 79545994) is 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1Cc1cc(Br)ccc1F.
What is the InChIKey of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is XJSTXAYBKVFSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10(18)7-13-3-2-6-17(13)9-11-8-12(15)4-5-14(11)16/h4-5,8,13H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[(5-bromo-2-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-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).