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

C14H8F4N4O2 — CID 67651392

IUPAC4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CN(C(C#N)CF)C2=O)cc1C(F)(F)F
InChIInChI=1S/C14H8F4N4O2/c15-4-10(6-20)21-7-12(23)22(13(21)24)9-2-1-8(5-19)11(3-9)14(16,17)18/h1-3,10H,4,7H2
InChIKeyZSZAXRLBCVLDTL-UHFFFAOYSA-N
MW340.24 g/mol
LogP2.21
Rot. Bonds3

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

4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 67651392) has the molecular formula C14H8F4N4O2 and a molecular weight of 340.24 g/mol. Its IUPAC name is 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID67651392
Molecular FormulaC14H8F4N4O2
Molecular Weight340.24 g/mol
Exact Mass340.06
IUPAC Name4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CN(C(C#N)CF)C2=O)cc1C(F)(F)F
InChIInChI=1S/C14H8F4N4O2/c15-4-10(6-20)21-7-12(23)22(13(21)24)9-2-1-8(5-19)11(3-9)14(16,17)18/h1-3,10H,4,7H2
InChIKeyZSZAXRLBCVLDTL-UHFFFAOYSA-N
XLogP2.21
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173274431
4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134350608
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
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-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 74222948
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
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[(1S,6R,7R)-3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 23598962
4-[(5R)-3-methyl-2-oxo-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56961126

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 67651392) is 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)CN(C(C#N)CF)C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZSZAXRLBCVLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N4O2/c15-4-10(6-20)21-7-12(23)22(13(21)24)9-2-1-8(5-19)11(3-9)14(16,17)18/h1-3,10H,4,7H2.
What are the key properties of 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 340.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67651392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).