4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C21H23ClFNO — CID 23452544

IUPAC4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCCC1Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO/c22-18-9-5-16(6-10-18)15-20-3-1-13-24(20)14-2-4-21(25)17-7-11-19(23)12-8-17/h5-12,20H,1-4,13-15H2
InChIKeyAUJCJEPMMJPPEP-UHFFFAOYSA-N
MW359.87 g/mol
LogP5.15
Rot. Bonds7

About 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 23452544) has the molecular formula C21H23ClFNO and a molecular weight of 359.87 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID23452544
Molecular FormulaC21H23ClFNO
Molecular Weight359.87 g/mol
Exact Mass359.15
IUPAC Name4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCCC1Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFNO/c22-18-9-5-16(6-10-18)15-20-3-1-13-24(20)14-2-4-21(25)17-7-11-19(23)12-8-17/h5-12,20H,1-4,13-15H2
InChIKeyAUJCJEPMMJPPEP-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.87
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 23452544) is 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCCC1Cc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is AUJCJEPMMJPPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO/c22-18-9-5-16(6-10-18)15-20-3-1-13-24(20)14-2-4-21(25)17-7-11-19(23)12-8-17/h5-12,20H,1-4,13-15H2.
What are the key properties of 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 359.87 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 23452544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).