2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide

C14H18BrFN2O — CID 60668704

IUPAC2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFN2O/c15-13-10-11(16)4-5-12(13)14(19)17-6-3-9-18-7-1-2-8-18/h4-5,10H,1-3,6-9H2,(H,17,19)
InChIKeyRBTUMFXKUCJNDT-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.80
Rot. Bonds5

About 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide

2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 60668704) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID60668704
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFN2O/c15-13-10-11(16)4-5-12(13)14(19)17-6-3-9-18-7-1-2-8-18/h4-5,10H,1-3,6-9H2,(H,17,19)
InChIKeyRBTUMFXKUCJNDT-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788
2-bromo-N-[3-(cyclopropylamino)propyl]-4-fluorobenzamide
CID 43596377
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
N-[3-(azepan-1-yl)propyl]-2-bromo-5-sulfamoylbenzamide
CID 134057435
5-bromo-2-iodo-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 113219048
4-ethyl-2-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 123849951
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
2-bromo-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-fluorobenzamide
CID 47038122
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 60668704) is 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is RBTUMFXKUCJNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c15-13-10-11(16)4-5-12(13)14(19)17-6-3-9-18-7-1-2-8-18/h4-5,10H,1-3,6-9H2,(H,17,19).
What are the key properties of 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide?
2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 329.21 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 60668704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).