4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole

C9H14FN3O2S — CID 163351423

IUPAC4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2CCC(CF)C2)c1
InChIInChI=1S/C9H14FN3O2S/c1-12-6-9(11-7-12)16(14,15)13-3-2-8(4-10)5-13/h6-8H,2-5H2,1H3
InChIKeySBEIVBAGSCPHQF-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.40
Rot. Bonds3

About 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole

4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole (PubChem CID 163351423) has the molecular formula C9H14FN3O2S and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole.

Molecular Properties

Compound Name4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
PubChem CID163351423
Molecular FormulaC9H14FN3O2S
Molecular Weight247.29 g/mol
Exact Mass247.08
IUPAC Name4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
SMILESCn1cnc(S(=O)(=O)N2CCC(CF)C2)c1
InChIInChI=1S/C9H14FN3O2S/c1-12-6-9(11-7-12)16(14,15)13-3-2-8(4-10)5-13/h6-8H,2-5H2,1H3
InChIKeySBEIVBAGSCPHQF-UHFFFAOYSA-N
XLogP0.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The IUPAC name of 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole (CID 163351423) is 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole.
What is the SMILES notation for 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The canonical SMILES for 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole is Cn1cnc(S(=O)(=O)N2CCC(CF)C2)c1.
What is the InChIKey of 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
The InChIKey is SBEIVBAGSCPHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2S/c1-12-6-9(11-7-12)16(14,15)13-3-2-8(4-10)5-13/h6-8H,2-5H2,1H3.
What are the key properties of 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole?
4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole has a molecular weight of 247.29 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluoromethyl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole is sourced from PubChem (CID 163351423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).