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

C10H6F2INO — CID 131327030

IUPAC4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
SMILESCC(=O)c1cc(C(F)F)c(C#N)cc1I
InChIInChI=1S/C10H6F2INO/c1-5(15)7-3-8(10(11)12)6(4-14)2-9(7)13/h2-3,10H,1H3
InChIKeyLMJACCTUTPIVJN-UHFFFAOYSA-N
MW321.06 g/mol
LogP3.30
Rot. Bonds2

About 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile

4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile (PubChem CID 131327030) has the molecular formula C10H6F2INO and a molecular weight of 321.06 g/mol. Its IUPAC name is 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
PubChem CID131327030
Molecular FormulaC10H6F2INO
Molecular Weight321.06 g/mol
Exact Mass320.95
IUPAC Name4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
SMILESCC(=O)c1cc(C(F)F)c(C#N)cc1I
InChIInChI=1S/C10H6F2INO/c1-5(15)7-3-8(10(11)12)6(4-14)2-9(7)13/h2-3,10H,1H3
InChIKeyLMJACCTUTPIVJN-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

4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
1-[5-(difluoromethyl)-4-ethyl-2-iodophenyl]ethanone
CID 131629712
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
5-acetyl-2-ethyl-4-iodobenzonitrile
CID 131565810
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile?
The IUPAC name of 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile (CID 131327030) is 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile.
What is the SMILES notation for 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile?
The canonical SMILES for 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile is CC(=O)c1cc(C(F)F)c(C#N)cc1I.
What is the InChIKey of 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile?
The InChIKey is LMJACCTUTPIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2INO/c1-5(15)7-3-8(10(11)12)6(4-14)2-9(7)13/h2-3,10H,1H3.
What are the key properties of 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile?
4-acetyl-2-(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 4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile is sourced from PubChem (CID 131327030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).