3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine

C12H15BrFN — CID 84809637

IUPAC3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
SMILESCc1cc(CC2CCNC2)cc(Br)c1F
InChIInChI=1S/C12H15BrFN/c1-8-4-10(6-11(13)12(8)14)5-9-2-3-15-7-9/h4,6,9,15H,2-3,5,7H2,1H3
InChIKeyMJFBVXKYCYXTOB-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.05
Rot. Bonds2

About 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine

3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine (PubChem CID 84809637) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
PubChem CID84809637
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
SMILESCc1cc(CC2CCNC2)cc(Br)c1F
InChIInChI=1S/C12H15BrFN/c1-8-4-10(6-11(13)12(8)14)5-9-2-3-15-7-9/h4,6,9,15H,2-3,5,7H2,1H3
InChIKeyMJFBVXKYCYXTOB-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-6-methyl-4-(pyrrolidin-3-ylmethyl)phenol
CID 84808877
4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine
CID 117489284
3-[(3-bromo-4-fluoro-5-methoxyphenyl)methyl]piperidine
CID 117486667
4-[(3-bromo-4-fluoro-5-propan-2-ylphenyl)methyl]piperidine
CID 117499962
3-[(3-bromo-4-methylsulfanylphenyl)methyl]pyrrolidine
CID 84813773
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099
3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine
CID 84797001
3-bromo-2,5-dimethyl-6-(pyrrolidin-3-ylmethyl)phenol
CID 84812896
3-[(3-bromo-4-propan-2-ylphenyl)methyl]pyrrolidine
CID 84812337
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine
CID 84780627
3-[(3-bromo-2-methoxy-5,6-dimethylphenyl)methyl]pyrrolidine
CID 84815949

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine (CID 84809637) is 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine is Cc1cc(CC2CCNC2)cc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine?
The InChIKey is MJFBVXKYCYXTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-8-4-10(6-11(13)12(8)14)5-9-2-3-15-7-9/h4,6,9,15H,2-3,5,7H2,1H3.
What are the key properties of 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine?
3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine has a molecular weight of 272.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84809637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).