2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C16H18ClFN2O — CID 86897303

IUPAC2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN(C)Cc2ccc(F)cc2Cl)c(C)[nH]1
InChIInChI=1S/C16H18ClFN2O/c1-10-6-14(11(2)19-10)16(21)9-20(3)8-12-4-5-13(18)7-15(12)17/h4-7,19H,8-9H2,1-3H3
InChIKeyULQXJSAYGRHKHZ-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.74
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 86897303) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID86897303
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN(C)Cc2ccc(F)cc2Cl)c(C)[nH]1
InChIInChI=1S/C16H18ClFN2O/c1-10-6-14(11(2)19-10)16(21)9-20(3)8-12-4-5-13(18)7-15(12)17/h4-7,19H,8-9H2,1-3H3
InChIKeyULQXJSAYGRHKHZ-UHFFFAOYSA-N
XLogP3.74
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone 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

2-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]-N,N-dimethylacetamide
CID 60713368
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243408
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76928893
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(2-methylsulfanylethyl)amino]ethanone
CID 112700724
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl-[2-(N-methylanilino)ethyl]amino]ethanone
CID 86899539
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(N-methylanilino)ethanone
CID 43794443
1-(5-fluoro-2-hydroxyphenyl)-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 62029618
2-[[2-[(2,4-dichlorophenyl)methyl-methylamino]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9196861
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]acetic acid
CID 65056319

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 86897303) is 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CN(C)Cc2ccc(F)cc2Cl)c(C)[nH]1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is ULQXJSAYGRHKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-10-6-14(11(2)19-10)16(21)9-20(3)8-12-4-5-13(18)7-15(12)17/h4-7,19H,8-9H2,1-3H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 308.78 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 86897303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).