2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium

C18H30FN3+2 — CID 140706774

IUPAC2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium
SMILESCN1CC[NH+](C)CC1CC[NH+]1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C18H28FN3/c1-20-11-12-21(2)18(14-20)8-10-22-9-7-16(13-22)15-3-5-17(19)6-4-15/h3-6,16,18H,7-14H2,1-2H3/p+2
InChIKeyCWUVXNOWKCDEGI-UHFFFAOYSA-P
MW307.46 g/mol
LogP-0.58
Rot. Bonds4

About 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium

2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium (PubChem CID 140706774) has the molecular formula C18H30FN3+2 and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium
PubChem CID140706774
Molecular FormulaC18H30FN3+2
Molecular Weight307.46 g/mol
Exact Mass307.24
IUPAC Name2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium
SMILESCN1CC[NH+](C)CC1CC[NH+]1CCC(c2ccc(F)cc2)C1
InChIInChI=1S/C18H28FN3/c1-20-11-12-21(2)18(14-20)8-10-22-9-7-16(13-22)15-3-5-17(19)6-4-15/h3-6,16,18H,7-14H2,1-2H3/p+2
InChIKeyCWUVXNOWKCDEGI-UHFFFAOYSA-P
XLogP-0.58
TPSA12.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium (CID 140706774) is 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium is CN1CC[NH+](C)CC1CC[NH+]1CCC(c2ccc(F)cc2)C1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium?
The InChIKey is CWUVXNOWKCDEGI-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28FN3/c1-20-11-12-21(2)18(14-20)8-10-22-9-7-16(13-22)15-3-5-17(19)6-4-15/h3-6,16,18H,7-14H2,1-2H3/p+2.
What are the key properties of 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium?
2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium has a molecular weight of 307.46 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)pyrrolidin-1-ium-1-yl]ethyl]-1,4-dimethylpiperazin-4-ium is sourced from PubChem (CID 140706774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).