4-cyano-5-iodo-2-(trifluoromethyl)benzamide

C9H4F3IN2O — CID 171024844

IUPAC4-cyano-5-iodo-2-(trifluoromethyl)benzamide
SMILESN#Cc1cc(C(F)(F)F)c(C(N)=O)cc1I
InChIInChI=1S/C9H4F3IN2O/c10-9(11,12)6-1-4(3-14)7(13)2-5(6)8(15)16/h1-2H,(H2,15,16)
InChIKeyWQUBNYTVQNWYRD-UHFFFAOYSA-N
MW340.04 g/mol
LogP2.28
Rot. Bonds1

About 4-cyano-5-iodo-2-(trifluoromethyl)benzamide

4-cyano-5-iodo-2-(trifluoromethyl)benzamide (PubChem CID 171024844) has the molecular formula C9H4F3IN2O and a molecular weight of 340.04 g/mol. Its IUPAC name is 4-cyano-5-iodo-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-cyano-5-iodo-2-(trifluoromethyl)benzamide
PubChem CID171024844
Molecular FormulaC9H4F3IN2O
Molecular Weight340.04 g/mol
Exact Mass339.93
IUPAC Name4-cyano-5-iodo-2-(trifluoromethyl)benzamide
SMILESN#Cc1cc(C(F)(F)F)c(C(N)=O)cc1I
InChIInChI=1S/C9H4F3IN2O/c10-9(11,12)6-1-4(3-14)7(13)2-5(6)8(15)16/h1-2H,(H2,15,16)
InChIKeyWQUBNYTVQNWYRD-UHFFFAOYSA-N
XLogP2.28
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.04
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019220
5-cyano-2-formyl-4-iodobenzamide
CID 171013624
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
4-cyano-5-iodo-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118844890
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-cyano-5-fluoro-2-(trifluoromethyl)benzamide
CID 171031115
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
5-bromo-2,4-bis(trifluoromethyl)benzamide
CID 134640615
2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
CID 171024904
3-cyano-5-fluoro-2-iodobenzamide
CID 171021829

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-iodo-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-cyano-5-iodo-2-(trifluoromethyl)benzamide (CID 171024844) is 4-cyano-5-iodo-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-cyano-5-iodo-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-cyano-5-iodo-2-(trifluoromethyl)benzamide is N#Cc1cc(C(F)(F)F)c(C(N)=O)cc1I.
What is the InChIKey of 4-cyano-5-iodo-2-(trifluoromethyl)benzamide?
The InChIKey is WQUBNYTVQNWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3IN2O/c10-9(11,12)6-1-4(3-14)7(13)2-5(6)8(15)16/h1-2H,(H2,15,16).
What are the key properties of 4-cyano-5-iodo-2-(trifluoromethyl)benzamide?
4-cyano-5-iodo-2-(trifluoromethyl)benzamide has a molecular weight of 340.04 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-iodo-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 171024844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).