2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine

C23H36FN — CID 123157584

IUPAC2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCCCC1C=CC(C2CCNC2C2CCC(F)=C(C)C2)=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/h7-8,14-15,17,19-21,23,25H,5-6,9-13H2,1-4H3
InChIKeyGQCOCAJEPGYZLF-UHFFFAOYSA-N
MW345.55 g/mol
LogP6.19
Rot. Bonds5

About 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine

2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine (PubChem CID 123157584) has the molecular formula C23H36FN and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
PubChem CID123157584
Molecular FormulaC23H36FN
Molecular Weight345.55 g/mol
Exact Mass345.28
IUPAC Name2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCCCC1C=CC(C2CCNC2C2CCC(F)=C(C)C2)=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/h7-8,14-15,17,19-21,23,25H,5-6,9-13H2,1-4H3
InChIKeyGQCOCAJEPGYZLF-UHFFFAOYSA-N
XLogP6.19
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 ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The IUPAC name of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine (CID 123157584) is 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine is CCCC1C=CC(C2CCNC2C2CCC(F)=C(C)C2)=CC1C(C)C.
What is the InChIKey of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The InChIKey is GQCOCAJEPGYZLF-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/h7-8,14-15,17,19-21,23,25H,5-6,9-13H2,1-4H3.
What are the key properties of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine has a molecular weight of 345.55 g/mol, XLogP of 6.19, 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-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 123157584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).