(2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

C13H20FN — CID 167026065

IUPAC(2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCC[C@H]1CC[C@@H](C2(C)C=CC(F)=CC2)N1
InChIInChI=1S/C13H20FN/c1-3-11-4-5-12(15-11)13(2)8-6-10(14)7-9-13/h6-8,11-12,15H,3-5,9H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyLKCXNZXLIBEMTQ-VYAYZGMFSA-N
MW209.31 g/mol
LogP3.34
Rot. Bonds2

About (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

(2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (PubChem CID 167026065) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
PubChem CID167026065
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCC[C@H]1CC[C@@H](C2(C)C=CC(F)=CC2)N1
InChIInChI=1S/C13H20FN/c1-3-11-4-5-12(15-11)13(2)8-6-10(14)7-9-13/h6-8,11-12,15H,3-5,9H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyLKCXNZXLIBEMTQ-VYAYZGMFSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.34
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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The IUPAC name of (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (CID 167026065) is (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.
What is the SMILES notation for (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The canonical SMILES for (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is CC[C@H]1CC[C@@H](C2(C)C=CC(F)=CC2)N1.
What is the InChIKey of (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The InChIKey is LKCXNZXLIBEMTQ-VYAYZGMFSA-N. The full InChI is InChI=1S/C13H20FN/c1-3-11-4-5-12(15-11)13(2)8-6-10(14)7-9-13/h6-8,11-12,15H,3-5,9H2,1-2H3/t11-,12-,13?/m0/s1.
What are the key properties of (2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
(2S,5S)-2-ethyl-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine has a molecular weight of 209.31 g/mol, XLogP of 3.34, 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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is sourced from PubChem (CID 167026065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).