(2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine

C12H16FN — CID 146633643

IUPAC(2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine
SMILESCC[C@H]1CC[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C12H16FN/c1-2-11-7-8-12(14-11)9-3-5-10(13)6-4-9/h3-6,11-12,14H,2,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyVKYJKPACTRTQAV-RYUDHWBXSA-N
MW193.27 g/mol
LogP3.03
Rot. Bonds2

About (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine

(2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine (PubChem CID 146633643) has the molecular formula C12H16FN and a molecular weight of 193.27 g/mol. Its IUPAC name is (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine
PubChem CID146633643
Molecular FormulaC12H16FN
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name(2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine
SMILESCC[C@H]1CC[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C12H16FN/c1-2-11-7-8-12(14-11)9-3-5-10(13)6-4-9/h3-6,11-12,14H,2,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyVKYJKPACTRTQAV-RYUDHWBXSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine?
The IUPAC name of (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine (CID 146633643) is (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine.
What is the SMILES notation for (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine?
The canonical SMILES for (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine is CC[C@H]1CC[C@@H](c2ccc(F)cc2)N1.
What is the InChIKey of (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine?
The InChIKey is VKYJKPACTRTQAV-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16FN/c1-2-11-7-8-12(14-11)9-3-5-10(13)6-4-9/h3-6,11-12,14H,2,7-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine?
(2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine has a molecular weight of 193.27 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-ethyl-5-(4-fluorophenyl)pyrrolidine is sourced from PubChem (CID 146633643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).