3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide

C17H6Cl3F4I3N2O2 — CID 157168393

IUPAC3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide
SMILESCC(=O)c1cc(F)c(F)c(C#N)c1F.I.II.N#Cc1c(Cl)c(F)cc(C(=O)Cl)c1Cl
InChIInChI=1S/C9H4F3NO.C8HCl3FNO.I2.HI/c1-4(14)5-2-7(10)9(12)6(3-13)8(5)11;9-6-3(8(11)14)1-5(12)7(10)4(6)2-13;1-2;/h2H,1H3;1H;;1H
InChIKeyFOEREQMLCCYGLL-UHFFFAOYSA-N
MW833.31 g/mol
LogP7.95
Rot. Bonds2

About 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide

3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide (PubChem CID 157168393) has the molecular formula C17H6Cl3F4I3N2O2 and a molecular weight of 833.31 g/mol. Its IUPAC name is 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide.

Molecular Properties

Compound Name3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide
PubChem CID157168393
Molecular FormulaC17H6Cl3F4I3N2O2
Molecular Weight833.31 g/mol
Exact Mass831.66
IUPAC Name3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide
SMILESCC(=O)c1cc(F)c(F)c(C#N)c1F.I.II.N#Cc1c(Cl)c(F)cc(C(=O)Cl)c1Cl
InChIInChI=1S/C9H4F3NO.C8HCl3FNO.I2.HI/c1-4(14)5-2-7(10)9(12)6(3-13)8(5)11;9-6-3(8(11)14)1-5(12)7(10)4(6)2-13;1-2;/h2H,1H3;1H;;1H
InChIKeyFOEREQMLCCYGLL-UHFFFAOYSA-N
XLogP7.95
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.31
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide 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

1-(4-chloro-2,3,5-trifluorophenyl)ethanone
CID 117112116
5-acetyl-2-amino-3,6-dichlorobenzonitrile
CID 14621101
2-acetyl-6-fluoro-4-iodobenzonitrile
CID 131536374
2,4-dichloro-3-cyano-5-fluorobenzoic acid;2,4-dichloro-5-fluoro-3-(hydroxyiminomethyl)benzoic acid
CID 158859238
ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate
CID 54377300
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
2-acetyl-4-amino-6-fluorobenzonitrile
CID 171011168
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
4-acetyl-3-chloro-2-fluorobenzonitrile
CID 171005373
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide?
The IUPAC name of 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide (CID 157168393) is 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide.
What is the SMILES notation for 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide?
The canonical SMILES for 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide is CC(=O)c1cc(F)c(F)c(C#N)c1F.I.II.N#Cc1c(Cl)c(F)cc(C(=O)Cl)c1Cl.
What is the InChIKey of 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide?
The InChIKey is FOEREQMLCCYGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO.C8HCl3FNO.I2.HI/c1-4(14)5-2-7(10)9(12)6(3-13)8(5)11;9-6-3(8(11)14)1-5(12)7(10)4(6)2-13;1-2;/h2H,1H3;1H;;1H.
What are the key properties of 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide?
3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide has a molecular weight of 833.31 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,5,6-trifluorobenzonitrile;2,4-dichloro-3-cyano-5-fluorobenzoyl chloride;molecular iodine;hydroiodide is sourced from PubChem (CID 157168393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).