3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine

C13H17BrFNO — CID 67551046

IUPAC3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine
SMILESCC(C)(Oc1cc(F)ccc1Br)C1CCNC1
InChIInChI=1S/C13H17BrFNO/c1-13(2,9-5-6-16-8-9)17-12-7-10(15)3-4-11(12)14/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyMHRHJCNAQVDESB-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.36
Rot. Bonds3

About 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine

3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine (PubChem CID 67551046) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine.

Molecular Properties

Compound Name3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine
PubChem CID67551046
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine
SMILESCC(C)(Oc1cc(F)ccc1Br)C1CCNC1
InChIInChI=1S/C13H17BrFNO/c1-13(2,9-5-6-16-8-9)17-12-7-10(15)3-4-11(12)14/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyMHRHJCNAQVDESB-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine?
The IUPAC name of 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine (CID 67551046) is 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine.
What is the SMILES notation for 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine?
The canonical SMILES for 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine is CC(C)(Oc1cc(F)ccc1Br)C1CCNC1.
What is the InChIKey of 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine?
The InChIKey is MHRHJCNAQVDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-13(2,9-5-6-16-8-9)17-12-7-10(15)3-4-11(12)14/h3-4,7,9,16H,5-6,8H2,1-2H3.
What are the key properties of 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine?
3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine has a molecular weight of 302.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-5-fluorophenoxy)propan-2-yl]pyrrolidine is sourced from PubChem (CID 67551046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).