2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine

C23H36FN — CID 123169673

IUPAC2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
SMILESCCCC1CCC(C2CCNC2C2=CC(C)=C(F)CC2)=CC1C(C)C
InChIInChI=1S/C23H36FN/c1-5-6-17-7-8-18(14-21(17)15(2)3)20-11-12-25-23(20)19-9-10-22(24)16(4)13-19/h13-15,17,20-21,23,25H,5-12H2,1-4H3
InChIKeyKENJCNLEKPJEPK-UHFFFAOYSA-N
MW345.55 g/mol
LogP6.34
Rot. Bonds5

About 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine

2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine (PubChem CID 123169673) has the molecular formula C23H36FN and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine.

Molecular Properties

Compound Name2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
PubChem CID123169673
Molecular FormulaC23H36FN
Molecular Weight345.55 g/mol
Exact Mass345.28
IUPAC Name2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
SMILESCCCC1CCC(C2CCNC2C2=CC(C)=C(F)CC2)=CC1C(C)C
InChIInChI=1S/C23H36FN/c1-5-6-17-7-8-18(14-21(17)15(2)3)20-11-12-25-23(20)19-9-10-22(24)16(4)13-19/h13-15,17,20-21,23,25H,5-12H2,1-4H3
InChIKeyKENJCNLEKPJEPK-UHFFFAOYSA-N
XLogP6.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine?
The IUPAC name of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine (CID 123169673) is 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine.
What is the SMILES notation for 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine?
The canonical SMILES for 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine is CCCC1CCC(C2CCNC2C2=CC(C)=C(F)CC2)=CC1C(C)C.
What is the InChIKey of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine?
The InChIKey is KENJCNLEKPJEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN/c1-5-6-17-7-8-18(14-21(17)15(2)3)20-11-12-25-23(20)19-9-10-22(24)16(4)13-19/h13-15,17,20-21,23,25H,5-12H2,1-4H3.
What are the key properties of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine?
2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine has a molecular weight of 345.55 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine is sourced from PubChem (CID 123169673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).