4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C21H23ClFNO2 — CID 11199716

IUPAC4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(CO)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(15-25)11-13-24(14-21)12-1-2-20(26)16-3-9-19(23)10-4-16/h3-10,25H,1-2,11-15H2
InChIKeyFYCWAZYMRKLMLI-UHFFFAOYSA-N
MW375.87 g/mol
LogP4.08
Rot. Bonds7

About 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 11199716) has the molecular formula C21H23ClFNO2 and a molecular weight of 375.87 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID11199716
Molecular FormulaC21H23ClFNO2
Molecular Weight375.87 g/mol
Exact Mass375.14
IUPAC Name4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(CO)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(15-25)11-13-24(14-21)12-1-2-20(26)16-3-9-19(23)10-4-16/h3-10,25H,1-2,11-15H2
InChIKeyFYCWAZYMRKLMLI-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 11199716) is 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCC(CO)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is FYCWAZYMRKLMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(15-25)11-13-24(14-21)12-1-2-20(26)16-3-9-19(23)10-4-16/h3-10,25H,1-2,11-15H2.
What are the key properties of 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 375.87 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 11199716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).