4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C16H13F3IN3O2 — CID 10367115

IUPAC4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C/C=C/I
InChIInChI=1S/C16H13F3IN3O2/c1-15(2)13(24)23(14(25)22(15)7-3-6-20)11-5-4-10(9-21)12(8-11)16(17,18)19/h3-6,8H,7H2,1-2H3/b6-3+
InChIKeyLPVAVQLDCHMXRG-ZZXKWVIFSA-N
MW463.20 g/mol
LogP4.07
Rot. Bonds3

About 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10367115) has the molecular formula C16H13F3IN3O2 and a molecular weight of 463.20 g/mol. Its IUPAC name is 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10367115
Molecular FormulaC16H13F3IN3O2
Molecular Weight463.20 g/mol
Exact Mass463.00
IUPAC Name4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C/C=C/I
InChIInChI=1S/C16H13F3IN3O2/c1-15(2)13(24)23(14(25)22(15)7-3-6-20)11-5-4-10(9-21)12(8-11)16(17,18)19/h3-6,8H,7H2,1-2H3/b6-3+
InChIKeyLPVAVQLDCHMXRG-ZZXKWVIFSA-N
XLogP4.07
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 10367115) is 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1C/C=C/I.
What is the InChIKey of 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LPVAVQLDCHMXRG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H13F3IN3O2/c1-15(2)13(24)23(14(25)22(15)7-3-6-20)11-5-4-10(9-21)12(8-11)16(17,18)19/h3-6,8H,7H2,1-2H3/b6-3+.
What are the key properties of 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 463.20 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-3-iodoprop-2-enyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10367115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).