3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine

C12H15BrFNO — CID 117465145

IUPAC3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine
SMILESCOCc1c(F)cc(C2CCNC2)cc1Br
InChIInChI=1S/C12H15BrFNO/c1-16-7-10-11(13)4-9(5-12(10)14)8-2-3-15-6-8/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyXLDYISWHJFKQHR-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.81
Rot. Bonds3

About 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine

3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine (PubChem CID 117465145) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine
PubChem CID117465145
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine
SMILESCOCc1c(F)cc(C2CCNC2)cc1Br
InChIInChI=1S/C12H15BrFNO/c1-16-7-10-11(13)4-9(5-12(10)14)8-2-3-15-6-8/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyXLDYISWHJFKQHR-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine?
The IUPAC name of 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine (CID 117465145) is 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine.
What is the SMILES notation for 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine?
The canonical SMILES for 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine is COCc1c(F)cc(C2CCNC2)cc1Br.
What is the InChIKey of 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine?
The InChIKey is XLDYISWHJFKQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-16-7-10-11(13)4-9(5-12(10)14)8-2-3-15-6-8/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine?
3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine has a molecular weight of 288.16 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-fluoro-4-(methoxymethyl)phenyl]pyrrolidine is sourced from PubChem (CID 117465145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).