4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C13H9F4N3O2 — CID 173274431

IUPAC4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CN(CCF)C2=O)cc1C(F)(F)F
InChIInChI=1S/C13H9F4N3O2/c14-3-4-19-7-11(21)20(12(19)22)9-2-1-8(6-18)10(5-9)13(15,16)17/h1-2,5H,3-4,7H2
InChIKeyYMRDCBKESUCZRT-UHFFFAOYSA-N
MW315.23 g/mol
LogP2.32
Rot. Bonds3

About 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 173274431) has the molecular formula C13H9F4N3O2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID173274431
Molecular FormulaC13H9F4N3O2
Molecular Weight315.23 g/mol
Exact Mass315.06
IUPAC Name4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CN(CCF)C2=O)cc1C(F)(F)F
InChIInChI=1S/C13H9F4N3O2/c14-3-4-19-7-11(21)20(12(19)22)9-2-1-8(6-18)10(5-9)13(15,16)17/h1-2,5H,3-4,7H2
InChIKeyYMRDCBKESUCZRT-UHFFFAOYSA-N
XLogP2.32
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67651392
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 139729824
4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 15345500
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 18704219
4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 139670457
4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134350608
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 173274431) is 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)CN(CCF)C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YMRDCBKESUCZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O2/c14-3-4-19-7-11(21)20(12(19)22)9-2-1-8(6-18)10(5-9)13(15,16)17/h1-2,5H,3-4,7H2.
What are the key properties of 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 315.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 173274431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).