3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine

C13H16ClF2NO — CID 66891700

IUPAC3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1c(F)ccc(F)c1Cl)C1CCNC1
InChIInChI=1S/C13H16ClF2NO/c1-2-11(8-5-6-17-7-8)18-13-10(16)4-3-9(15)12(13)14/h3-4,8,11,17H,2,5-7H2,1H3/t8?,11-/m0/s1
InChIKeyBBHNNQSLTXIODP-LYNSQETBSA-N
MW275.73 g/mol
LogP3.39
Rot. Bonds4

About 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine

3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine (PubChem CID 66891700) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
PubChem CID66891700
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine
SMILESCC[C@H](Oc1c(F)ccc(F)c1Cl)C1CCNC1
InChIInChI=1S/C13H16ClF2NO/c1-2-11(8-5-6-17-7-8)18-13-10(16)4-3-9(15)12(13)14/h3-4,8,11,17H,2,5-7H2,1H3/t8?,11-/m0/s1
InChIKeyBBHNNQSLTXIODP-LYNSQETBSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine?
The IUPAC name of 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine (CID 66891700) is 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine?
The canonical SMILES for 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine is CC[C@H](Oc1c(F)ccc(F)c1Cl)C1CCNC1.
What is the InChIKey of 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine?
The InChIKey is BBHNNQSLTXIODP-LYNSQETBSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-2-11(8-5-6-17-7-8)18-13-10(16)4-3-9(15)12(13)14/h3-4,8,11,17H,2,5-7H2,1H3/t8?,11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine?
3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine has a molecular weight of 275.73 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-chloro-3,6-difluorophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 66891700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).