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

C10H6F2INO — CID 131327033

IUPAC5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
SMILESCC(=O)c1cc(I)c(C(F)F)c(C#N)c1
InChIInChI=1S/C10H6F2INO/c1-5(15)6-2-7(4-14)9(10(11)12)8(13)3-6/h2-3,10H,1H3
InChIKeyFLJRUVCEGMCLID-UHFFFAOYSA-N
MW321.06 g/mol
LogP3.30
Rot. Bonds2

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

5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile (PubChem CID 131327033) has the molecular formula C10H6F2INO and a molecular weight of 321.06 g/mol. Its IUPAC name is 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
PubChem CID131327033
Molecular FormulaC10H6F2INO
Molecular Weight321.06 g/mol
Exact Mass320.95
IUPAC Name5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
SMILESCC(=O)c1cc(I)c(C(F)F)c(C#N)c1
InChIInChI=1S/C10H6F2INO/c1-5(15)6-2-7(4-14)9(10(11)12)8(13)3-6/h2-3,10H,1H3
InChIKeyFLJRUVCEGMCLID-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

5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile
CID 131259248
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
5-acetyl-3-iodo-2-nitrobenzonitrile
CID 131308132
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
4-acetyl-2-iodo-6-methylbenzonitrile
CID 171025349
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
CID 131468290
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297
3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile
CID 171001262
5-acetyl-2,3-dichlorobenzonitrile
CID 171007860
ethyl 4-cyano-5-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134661200
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile?
The IUPAC name of 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile (CID 131327033) is 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile.
What is the SMILES notation for 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile?
The canonical SMILES for 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile is CC(=O)c1cc(I)c(C(F)F)c(C#N)c1.
What is the InChIKey of 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile?
The InChIKey is FLJRUVCEGMCLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2INO/c1-5(15)6-2-7(4-14)9(10(11)12)8(13)3-6/h2-3,10H,1H3.
What are the key properties of 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile?
5-acetyl-2-(difluoromethyl)-3-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 5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile is sourced from PubChem (CID 131327033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).