2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine

C13H17BrFN — CID 117461346

IUPAC2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine
SMILESCC(F)c1ccc(CC2CCCN2)cc1Br
InChIInChI=1S/C13H17BrFN/c1-9(15)12-5-4-10(8-13(12)14)7-11-3-2-6-16-11/h4-5,8-9,11,16H,2-3,6-7H2,1H3
InChIKeyMLDFTTJNTSVCJZ-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.77
Rot. Bonds3

About 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine

2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine (PubChem CID 117461346) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine
PubChem CID117461346
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine
SMILESCC(F)c1ccc(CC2CCCN2)cc1Br
InChIInChI=1S/C13H17BrFN/c1-9(15)12-5-4-10(8-13(12)14)7-11-3-2-6-16-11/h4-5,8-9,11,16H,2-3,6-7H2,1H3
InChIKeyMLDFTTJNTSVCJZ-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 117355063
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CID 117495047
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2-[(4-propan-2-ylphenyl)methyl]pyrrolidine
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(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
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CID 117473095
2-[(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]pyrrolidine
CID 117474628
1-[4-(pyrrolidin-2-ylmethyl)phenyl]ethanol
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2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
3-bromo-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
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CID 84665550

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine (CID 117461346) is 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine is CC(F)c1ccc(CC2CCCN2)cc1Br.
What is the InChIKey of 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine?
The InChIKey is MLDFTTJNTSVCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-9(15)12-5-4-10(8-13(12)14)7-11-3-2-6-16-11/h4-5,8-9,11,16H,2-3,6-7H2,1H3.
What are the key properties of 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine?
2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine has a molecular weight of 286.19 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(1-fluoroethyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 117461346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).