(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine

C14H19ClFNO — CID 66891122

IUPAC(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
SMILESCCC[C@@H](Oc1cccc(Cl)c1F)[C@H]1CCNC1
InChIInChI=1S/C14H19ClFNO/c1-2-4-12(10-7-8-17-9-10)18-13-6-3-5-11(15)14(13)16/h3,5-6,10,12,17H,2,4,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyNZXARRWEEFRXMM-CMPLNLGQSA-N
MW271.76 g/mol
LogP3.64
Rot. Bonds5

About (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine

(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine (PubChem CID 66891122) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
PubChem CID66891122
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
SMILESCCC[C@@H](Oc1cccc(Cl)c1F)[C@H]1CCNC1
InChIInChI=1S/C14H19ClFNO/c1-2-4-12(10-7-8-17-9-10)18-13-6-3-5-11(15)14(13)16/h3,5-6,10,12,17H,2,4,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyNZXARRWEEFRXMM-CMPLNLGQSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine (CID 66891122) is (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine is CCC[C@@H](Oc1cccc(Cl)c1F)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine?
The InChIKey is NZXARRWEEFRXMM-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-2-4-12(10-7-8-17-9-10)18-13-6-3-5-11(15)14(13)16/h3,5-6,10,12,17H,2,4,7-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine?
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine has a molecular weight of 271.76 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine is sourced from PubChem (CID 66891122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).