2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile

C15H8ClFINO — CID 63036194

IUPAC2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cccc(I)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H8ClFINO/c16-14-7-10(17)4-5-12(14)13(8-19)15(20)9-2-1-3-11(18)6-9/h1-7,13H
InChIKeyQNHIWKUXHKTLNH-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.57
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile

2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile (PubChem CID 63036194) has the molecular formula C15H8ClFINO and a molecular weight of 399.59 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
PubChem CID63036194
Molecular FormulaC15H8ClFINO
Molecular Weight399.59 g/mol
Exact Mass398.93
IUPAC Name2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cccc(I)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H8ClFINO/c16-14-7-10(17)4-5-12(14)13(8-19)15(20)9-2-1-3-11(18)6-9/h1-7,13H
InChIKeyQNHIWKUXHKTLNH-UHFFFAOYSA-N
XLogP4.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
2-(2,4-difluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 64559333
2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
CID 65018870
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
2-(3-bromophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43560690
2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152993
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
N-(2-chloro-4-fluorophenyl)-3-iodobenzamide
CID 26364200
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile (CID 63036194) is 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cccc(I)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
The InChIKey is QNHIWKUXHKTLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFINO/c16-14-7-10(17)4-5-12(14)13(8-19)15(20)9-2-1-3-11(18)6-9/h1-7,13H.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile?
2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile has a molecular weight of 399.59 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 63036194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).