1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone

C14H11F2NO — CID 172643231

IUPAC1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=C(F)F)c2ccccc2)c1
InChIInChI=1S/C14H11F2NO/c1-9(18)11-7-12(17-8-11)13(14(15)16)10-5-3-2-4-6-10/h2-8,17H,1H3
InChIKeyWPIIMVUUQMZIMF-UHFFFAOYSA-N
MW247.24 g/mol
LogP3.87
Rot. Bonds3

About 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone

1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 172643231) has the molecular formula C14H11F2NO and a molecular weight of 247.24 g/mol. Its IUPAC name is 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone
PubChem CID172643231
Molecular FormulaC14H11F2NO
Molecular Weight247.24 g/mol
Exact Mass247.08
IUPAC Name1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=C(F)F)c2ccccc2)c1
InChIInChI=1S/C14H11F2NO/c1-9(18)11-7-12(17-8-11)13(14(15)16)10-5-3-2-4-6-10/h2-8,17H,1H3
InChIKeyWPIIMVUUQMZIMF-UHFFFAOYSA-N
XLogP3.87
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Indole-3-Carboxaldehyde
CID 10256
3-Acetylindole
CID 12802
1H-indole-3-carboxamide
CID 2192542
Phenyl(1H-pyrrol-2-YL)methanone
CID 24370
Indole, 3-(dimethylaminoacetyl)-
CID 34863
1-(1H-Indol-3-yl)-2-(1-piperidinyl)ethanone
CID 34864
3-(3-Dimethylaminopropionyl)indole
CID 32750
Indole, 3-((diethylamino)acetyl)-
CID 56375
MC1568
CID 11381449
4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
CID 2774421
2-chloro-1-(1H-indol-3-yl)propan-1-one
CID 4868392
3-(Trifluoroacetyl)indole
CID 589126

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone (CID 172643231) is 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=C(F)F)c2ccccc2)c1.
What is the InChIKey of 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is WPIIMVUUQMZIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO/c1-9(18)11-7-12(17-8-11)13(14(15)16)10-5-3-2-4-6-10/h2-8,17H,1H3.
What are the key properties of 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone?
1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 247.24 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-difluoro-1-phenylethenyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 172643231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).