(3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine

C17H17ClFNO2 — CID 46215314

IUPAC(3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine
SMILESCc1cc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)ccc1F
InChIInChI=1S/C17H17ClFNO2/c1-11-8-13(3-4-15(11)19)21-17-9-12(18)2-5-16(17)22-14-6-7-20-10-14/h2-5,8-9,14,20H,6-7,10H2,1H3/t14-/m0/s1
InChIKeyADFZNDKVBUCUPH-AWEZNQCLSA-N
MW321.78 g/mol
LogP4.32
Rot. Bonds4

About (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine

(3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine (PubChem CID 46215314) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine
PubChem CID46215314
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name(3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine
SMILESCc1cc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)ccc1F
InChIInChI=1S/C17H17ClFNO2/c1-11-8-13(3-4-15(11)19)21-17-9-12(18)2-5-16(17)22-14-6-7-20-10-14/h2-5,8-9,14,20H,6-7,10H2,1H3/t14-/m0/s1
InChIKeyADFZNDKVBUCUPH-AWEZNQCLSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 25009937
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CID 44449794
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CID 44449911
CID 44449911
CID 44449944
CID 44449944
CID 58405183
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CID 44450087
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CID 44450088

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine?
The IUPAC name of (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine (CID 46215314) is (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine.
What is the SMILES notation for (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine?
The canonical SMILES for (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine is Cc1cc(Oc2cc(Cl)ccc2O[C@H]2CCNC2)ccc1F.
What is the InChIKey of (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine?
The InChIKey is ADFZNDKVBUCUPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-11-8-13(3-4-15(11)19)21-17-9-12(18)2-5-16(17)22-14-6-7-20-10-14/h2-5,8-9,14,20H,6-7,10H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine?
(3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine has a molecular weight of 321.78 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-2-(4-fluoro-3-methylphenoxy)phenoxy]pyrrolidine is sourced from PubChem (CID 46215314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).