1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene

C20H22F4N2O2 — CID 168937934

IUPAC1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene
SMILESCC1CCN(C)C1=O.FC(F)(F)c1ccccc1.O=CNc1ccccc1F
InChIInChI=1S/C7H5F3.C7H6FNO.C6H11NO/c8-7(9,10)6-4-2-1-3-5-6;8-6-3-1-2-4-7(6)9-5-10;1-5-3-4-7(2)6(5)8/h1-5H;1-5H,(H,9,10);5H,3-4H2,1-2H3
InChIKeyZFLNLYBBWYUWHU-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.58
Rot. Bonds2

About 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene

1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene (PubChem CID 168937934) has the molecular formula C20H22F4N2O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene.

Molecular Properties

Compound Name1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene
PubChem CID168937934
Molecular FormulaC20H22F4N2O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene
SMILESCC1CCN(C)C1=O.FC(F)(F)c1ccccc1.O=CNc1ccccc1F
InChIInChI=1S/C7H5F3.C7H6FNO.C6H11NO/c8-7(9,10)6-4-2-1-3-5-6;8-6-3-1-2-4-7(6)9-5-10;1-5-3-4-7(2)6(5)8/h1-5H;1-5H,(H,9,10);5H,3-4H2,1-2H3
InChIKeyZFLNLYBBWYUWHU-UHFFFAOYSA-N
XLogP4.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethylpyrrolidin-2-one;ethane
CID 142056309
1,3-dimethylpyrrolidin-2-one;methane;1,4-xylene
CID 159349569
N-[2-fluoro-5-(trifluoromethyl)phenyl]formamide
CID 64992789
(2Z,6S)-2-[(2-fluoroanilino)methylidene]-6-methylcyclohexan-1-one
CID 126187500
3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 176646736
2-fluoro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 103765338
ethane;methylcyclopentane;trifluoromethylbenzene
CID 143867816
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 55144195
ethane;bis(trifluoromethylbenzene)
CID 142912000
3-(2-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993756
(2R)-N-(2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 52516414
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 124606992

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene?
The IUPAC name of 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene (CID 168937934) is 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene.
What is the SMILES notation for 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene?
The canonical SMILES for 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene is CC1CCN(C)C1=O.FC(F)(F)c1ccccc1.O=CNc1ccccc1F.
What is the InChIKey of 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene?
The InChIKey is ZFLNLYBBWYUWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3.C7H6FNO.C6H11NO/c8-7(9,10)6-4-2-1-3-5-6;8-6-3-1-2-4-7(6)9-5-10;1-5-3-4-7(2)6(5)8/h1-5H;1-5H,(H,9,10);5H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene?
1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene has a molecular weight of 398.40 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrolidin-2-one;N-(2-fluorophenyl)formamide;trifluoromethylbenzene is sourced from PubChem (CID 168937934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).