3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine

C13H17ClFNO — CID 66891945

IUPAC3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1ccc(Cl)cc1F)C1CCNC1
InChIInChI=1S/C13H17ClFNO/c1-2-12(9-5-6-16-8-9)17-13-4-3-10(14)7-11(13)15/h3-4,7,9,12,16H,2,5-6,8H2,1H3/t9?,12-/m0/s1
InChIKeyFKZIVGCFAOCPMH-ACGXKRRESA-N
MW257.74 g/mol
LogP3.25
Rot. Bonds4

About 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine

3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine (PubChem CID 66891945) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
PubChem CID66891945
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1ccc(Cl)cc1F)C1CCNC1
InChIInChI=1S/C13H17ClFNO/c1-2-12(9-5-6-16-8-9)17-13-4-3-10(14)7-11(13)15/h3-4,7,9,12,16H,2,5-6,8H2,1H3/t9?,12-/m0/s1
InChIKeyFKZIVGCFAOCPMH-ACGXKRRESA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine?
The IUPAC name of 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine (CID 66891945) is 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine?
The canonical SMILES for 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine is CC[C@H](Oc1ccc(Cl)cc1F)C1CCNC1.
What is the InChIKey of 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine?
The InChIKey is FKZIVGCFAOCPMH-ACGXKRRESA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-12(9-5-6-16-8-9)17-13-4-3-10(14)7-11(13)15/h3-4,7,9,12,16H,2,5-6,8H2,1H3/t9?,12-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine?
3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine has a molecular weight of 257.74 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 66891945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).