2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile

C10H6F2INO — CID 131327037

IUPAC2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
SMILESCC(=O)c1c(C#N)cc(I)cc1C(F)F
InChIInChI=1S/C10H6F2INO/c1-5(15)9-6(4-14)2-7(13)3-8(9)10(11)12/h2-3,10H,1H3
InChIKeyWMBXQUPEMXIHRP-UHFFFAOYSA-N
MW321.06 g/mol
LogP3.30
Rot. Bonds2

About 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile

2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile (PubChem CID 131327037) has the molecular formula C10H6F2INO and a molecular weight of 321.06 g/mol. Its IUPAC name is 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
PubChem CID131327037
Molecular FormulaC10H6F2INO
Molecular Weight321.06 g/mol
Exact Mass320.95
IUPAC Name2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
SMILESCC(=O)c1c(C#N)cc(I)cc1C(F)F
InChIInChI=1S/C10H6F2INO/c1-5(15)9-6(4-14)2-7(13)3-8(9)10(11)12/h2-3,10H,1H3
InChIKeyWMBXQUPEMXIHRP-UHFFFAOYSA-N
XLogP3.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 53.30
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-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
2-cyano-4-iodo-6-methylbenzamide
CID 171025603
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033
3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
2-acetyl-5-amino-3-iodobenzonitrile
CID 171025353
3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile
CID 171001262

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile?
The IUPAC name of 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile (CID 131327037) is 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile.
What is the SMILES notation for 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile?
The canonical SMILES for 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile is CC(=O)c1c(C#N)cc(I)cc1C(F)F.
What is the InChIKey of 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile?
The InChIKey is WMBXQUPEMXIHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2INO/c1-5(15)9-6(4-14)2-7(13)3-8(9)10(11)12/h2-3,10H,1H3.
What are the key properties of 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile?
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile has a molecular weight of 321.06 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile is sourced from PubChem (CID 131327037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).