1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one

C21H21F2NO — CID 24901489

IUPAC1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C21H21F2NO/c1-21(2,3)20(25)24-13-15(17-12-16(22)9-10-18(17)23)11-19(24)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3
InChIKeyUWUHIIATKSAGCH-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.98
Rot. Bonds2

About 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one

1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 24901489) has the molecular formula C21H21F2NO and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID24901489
Molecular FormulaC21H21F2NO
Molecular Weight341.40 g/mol
Exact Mass341.16
IUPAC Name1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1
InChIInChI=1S/C21H21F2NO/c1-21(2,3)20(25)24-13-15(17-12-16(22)9-10-18(17)23)11-19(24)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3
InChIKeyUWUHIIATKSAGCH-UHFFFAOYSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one (CID 24901489) is 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1ccccc1.
What is the InChIKey of 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UWUHIIATKSAGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO/c1-21(2,3)20(25)24-13-15(17-12-16(22)9-10-18(17)23)11-19(24)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3.
What are the key properties of 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 341.40 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 24901489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).