(5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine

C12H21F2N — CID 167026542

IUPAC(5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine
SMILESCC[C@H]1CCC(C2CCC(F)(F)CC2)N1
InChIInChI=1S/C12H21F2N/c1-2-10-3-4-11(15-10)9-5-7-12(13,14)8-6-9/h9-11,15H,2-8H2,1H3/t10-,11?/m0/s1
InChIKeyYXIXOOWCKATOIU-VUWPPUDQSA-N
MW217.30 g/mol
LogP3.34
Rot. Bonds2

About (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine

(5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine (PubChem CID 167026542) has the molecular formula C12H21F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine.

Molecular Properties

Compound Name(5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine
PubChem CID167026542
Molecular FormulaC12H21F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name(5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine
SMILESCC[C@H]1CCC(C2CCC(F)(F)CC2)N1
InChIInChI=1S/C12H21F2N/c1-2-10-3-4-11(15-10)9-5-7-12(13,14)8-6-9/h9-11,15H,2-8H2,1H3/t10-,11?/m0/s1
InChIKeyYXIXOOWCKATOIU-VUWPPUDQSA-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 ≤ 500217.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine?
The IUPAC name of (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine (CID 167026542) is (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine.
What is the SMILES notation for (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine?
The canonical SMILES for (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine is CC[C@H]1CCC(C2CCC(F)(F)CC2)N1.
What is the InChIKey of (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine?
The InChIKey is YXIXOOWCKATOIU-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H21F2N/c1-2-10-3-4-11(15-10)9-5-7-12(13,14)8-6-9/h9-11,15H,2-8H2,1H3/t10-,11?/m0/s1.
What are the key properties of (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine?
(5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine has a molecular weight of 217.30 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 (5S)-2-(4,4-difluorocyclohexyl)-5-ethylpyrrolidine is sourced from PubChem (CID 167026542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).