3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine

C12H15BrFNO — CID 117465146

IUPAC3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine
SMILESCOc1c(F)c(C2CCNC2)cc(C)c1Br
InChIInChI=1S/C12H15BrFNO/c1-7-5-9(8-3-4-15-6-8)11(14)12(16-2)10(7)13/h5,8,15H,3-4,6H2,1-2H3
InChIKeyLJBWOQNKDVOYMB-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.98
Rot. Bonds2

About 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine

3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine (PubChem CID 117465146) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine
PubChem CID117465146
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine
SMILESCOc1c(F)c(C2CCNC2)cc(C)c1Br
InChIInChI=1S/C12H15BrFNO/c1-7-5-9(8-3-4-15-6-8)11(14)12(16-2)10(7)13/h5,8,15H,3-4,6H2,1-2H3
InChIKeyLJBWOQNKDVOYMB-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 117457157
3-(4-bromo-2-methoxy-3,5-dimethylphenyl)piperidine
CID 117480620
3-(3-methoxy-2,4-dimethylphenyl)pyrrolidine
CID 117293921
4-(3-bromo-2,4-dimethoxy-5-methylphenyl)piperidine
CID 117499537
2-bromo-6-fluoro-3-methyl-5-piperidin-4-ylphenol
CID 117465152
3-(3-bromo-2-methoxy-4-methylphenyl)piperidine
CID 115004613
2,6-difluoro-3-methoxy-4-pyrrolidin-3-ylphenol
CID 84792614
3-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine
CID 117495082
3-(5-fluoro-2-methoxy-4-methylphenyl)pyrrolidine
CID 84676979
3-(4-bromo-3-methoxy-5-methylphenyl)pyrrolidine
CID 84808965
3-(5-fluoro-4-methoxy-2-methylphenyl)pyrrolidine
CID 84780694
3-(6-bromo-2-fluoro-3,4-dimethoxyphenyl)pyrrolidine
CID 117489218

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine?
The IUPAC name of 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine (CID 117465146) is 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine.
What is the SMILES notation for 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine?
The canonical SMILES for 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine is COc1c(F)c(C2CCNC2)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine?
The InChIKey is LJBWOQNKDVOYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-7-5-9(8-3-4-15-6-8)11(14)12(16-2)10(7)13/h5,8,15H,3-4,6H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine?
3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine has a molecular weight of 288.16 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)pyrrolidine is sourced from PubChem (CID 117465146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).