3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile

C17H14ClF3N2O2 — CID 8976981

IUPAC3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H14ClF3N2O2/c1-10-5-13(11(2)23(10)9-17(19,20)21)15(24)8-25-16-4-3-12(7-22)6-14(16)18/h3-6H,8-9H2,1-2H3
InChIKeySODJHNGQBLYWRB-UHFFFAOYSA-N
MW370.76 g/mol
LogP4.45
Rot. Bonds5

About 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile

3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 8976981) has the molecular formula C17H14ClF3N2O2 and a molecular weight of 370.76 g/mol. Its IUPAC name is 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID8976981
Molecular FormulaC17H14ClF3N2O2
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Name3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
SMILESCc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H14ClF3N2O2/c1-10-5-13(11(2)23(10)9-17(19,20)21)15(24)8-25-16-4-3-12(7-22)6-14(16)18/h3-6H,8-9H2,1-2H3
InChIKeySODJHNGQBLYWRB-UHFFFAOYSA-N
XLogP4.45
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.76
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 8976583
3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 51217000
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948
4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931598
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524429
methyl 3-[3-[2-(4-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7818819
1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17444880
4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 18231484
2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3308102
4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503388

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile (CID 8976981) is 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile is Cc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1CC(F)(F)F.
What is the InChIKey of 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is SODJHNGQBLYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2/c1-10-5-13(11(2)23(10)9-17(19,20)21)15(24)8-25-16-4-3-12(7-22)6-14(16)18/h3-6H,8-9H2,1-2H3.
What are the key properties of 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile?
3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 370.76 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 8976981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).