1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone

C20H17F2NO — CID 18363505

IUPAC1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cn(Cc2ccc(F)cc2)cc1Cc1ccc(F)cc1
InChIInChI=1S/C20H17F2NO/c1-14(24)20-13-23(11-16-4-8-19(22)9-5-16)12-17(20)10-15-2-6-18(21)7-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyMCVAPAURMMJYHK-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.61
Rot. Bonds5

About 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone

1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone (PubChem CID 18363505) has the molecular formula C20H17F2NO and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone
PubChem CID18363505
Molecular FormulaC20H17F2NO
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1cn(Cc2ccc(F)cc2)cc1Cc1ccc(F)cc1
InChIInChI=1S/C20H17F2NO/c1-14(24)20-13-23(11-16-4-8-19(22)9-5-16)12-17(20)10-15-2-6-18(21)7-3-15/h2-9,12-13H,10-11H2,1H3
InChIKeyMCVAPAURMMJYHK-UHFFFAOYSA-N
XLogP4.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone (CID 18363505) is 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone is CC(=O)c1cn(Cc2ccc(F)cc2)cc1Cc1ccc(F)cc1.
What is the InChIKey of 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is MCVAPAURMMJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO/c1-14(24)20-13-23(11-16-4-8-19(22)9-5-16)12-17(20)10-15-2-6-18(21)7-3-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone?
1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 325.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4-bis[(4-fluorophenyl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 18363505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).