3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine

C13H17BrFNO — CID 104794921

IUPAC3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1cccc(CN2CCC(CBr)C2)c1F
InChIInChI=1S/C13H17BrFNO/c1-17-12-4-2-3-11(13(12)15)9-16-6-5-10(7-14)8-16/h2-4,10H,5-9H2,1H3
InChIKeyCJCNJNBKZUOKNW-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.05
Rot. Bonds4

About 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine

3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine (PubChem CID 104794921) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
PubChem CID104794921
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
SMILESCOc1cccc(CN2CCC(CBr)C2)c1F
InChIInChI=1S/C13H17BrFNO/c1-17-12-4-2-3-11(13(12)15)9-16-6-5-10(7-14)8-16/h2-4,10H,5-9H2,1H3
InChIKeyCJCNJNBKZUOKNW-UHFFFAOYSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 102859873
3-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 104792852
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 104792411
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 104792407
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 104794777

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine (CID 104794921) is 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine is COc1cccc(CN2CCC(CBr)C2)c1F.
What is the InChIKey of 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is CJCNJNBKZUOKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-17-12-4-2-3-11(13(12)15)9-16-6-5-10(7-14)8-16/h2-4,10H,5-9H2,1H3.
What are the key properties of 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine?
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 302.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 104794921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).