4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile

C10H5F3INO — CID 171024784

IUPAC4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c(I)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H5F3INO/c1-5(16)9-7(10(11,12)13)2-6(4-15)3-8(9)14/h2-3H,1H3
InChIKeyMVRAQIAJPJHPCV-UHFFFAOYSA-N
MW339.05 g/mol
LogP3.38
Rot. Bonds1

About 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile

4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile (PubChem CID 171024784) has the molecular formula C10H5F3INO and a molecular weight of 339.05 g/mol. Its IUPAC name is 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
PubChem CID171024784
Molecular FormulaC10H5F3INO
Molecular Weight339.05 g/mol
Exact Mass338.94
IUPAC Name4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1c(I)cc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H5F3INO/c1-5(16)9-7(10(11,12)13)2-6(4-15)3-8(9)14/h2-3H,1H3
InChIKeyMVRAQIAJPJHPCV-UHFFFAOYSA-N
XLogP3.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 53.38
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-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
4-acetyl-3-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031262
3-acetyl-4-bromo-5-(trifluoromethyl)benzonitrile
CID 171003925
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
4-(bromomethyl)-3-iodo-5-(trifluoromethyl)benzonitrile
CID 171020014
3-acetyl-4-(difluoromethyl)-5-(trifluoromethyl)benzonitrile
CID 171030902
3-acetyl-4-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031266
4-cyano-2-methoxy-6-(trifluoromethyl)benzoic acid
CID 118833498
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
1-[3-hydroxy-2-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171025509
1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171012571
4-cyano-2-formyl-6-(trifluoromethyl)benzamide
CID 171012009

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile (CID 171024784) is 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile is CC(=O)c1c(I)cc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile?
The InChIKey is MVRAQIAJPJHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3INO/c1-5(16)9-7(10(11,12)13)2-6(4-15)3-8(9)14/h2-3H,1H3.
What are the key properties of 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile?
4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile has a molecular weight of 339.05 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-iodo-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).