(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine

C10H11BrFNO — CID 83234121

IUPAC(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine
SMILESFc1ccc(O[C@H]2CCNC2)cc1Br
InChIInChI=1S/C10H11BrFNO/c11-9-5-7(1-2-10(9)12)14-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/t8-/m0/s1
InChIKeyKBRAGJQQOHKVLV-QMMMGPOBSA-N
MW260.11 g/mol
LogP2.33
Rot. Bonds2

About (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine

(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine (PubChem CID 83234121) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine
PubChem CID83234121
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine
SMILESFc1ccc(O[C@H]2CCNC2)cc1Br
InChIInChI=1S/C10H11BrFNO/c11-9-5-7(1-2-10(9)12)14-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/t8-/m0/s1
InChIKeyKBRAGJQQOHKVLV-QMMMGPOBSA-N
XLogP2.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine?
The IUPAC name of (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine (CID 83234121) is (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine.
What is the SMILES notation for (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine?
The canonical SMILES for (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine is Fc1ccc(O[C@H]2CCNC2)cc1Br.
What is the InChIKey of (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine?
The InChIKey is KBRAGJQQOHKVLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11BrFNO/c11-9-5-7(1-2-10(9)12)14-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/t8-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine?
(3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine has a molecular weight of 260.11 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-4-fluorophenoxy)pyrrolidine is sourced from PubChem (CID 83234121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).