4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile

C10H4ClF3INO — CID 171024904

IUPAC4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(C(=O)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H4ClF3INO/c11-3-9(17)6-2-7(10(12,13)14)5(4-16)1-8(6)15/h1-2H,3H2
InChIKeyIHQVWIWNOOPTRO-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.60
Rot. Bonds2

About 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile

4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile (PubChem CID 171024904) has the molecular formula C10H4ClF3INO and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
PubChem CID171024904
Molecular FormulaC10H4ClF3INO
Molecular Weight373.50 g/mol
Exact Mass372.90
IUPAC Name4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(I)c(C(=O)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H4ClF3INO/c11-3-9(17)6-2-7(10(12,13)14)5(4-16)1-8(6)15/h1-2H,3H2
InChIKeyIHQVWIWNOOPTRO-UHFFFAOYSA-N
XLogP3.60
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoacetyl)-5-iodo-4-(trifluoromethyl)benzonitrile
CID 171025067
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 118805308
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
4-cyano-2-iodo-5-(trifluoromethyl)benzenesulfonamide
CID 154727788
N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 171678543
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
4-cyano-5-iodo-2-(trifluoromethyl)benzamide
CID 171024844
4-(2-chloroacetyl)-3-fluoro-2-iodobenzonitrile
CID 171021646
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile (CID 171024904) is 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile is N#Cc1cc(I)c(C(=O)CCl)cc1C(F)(F)F.
What is the InChIKey of 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile?
The InChIKey is IHQVWIWNOOPTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3INO/c11-3-9(17)6-2-7(10(12,13)14)5(4-16)1-8(6)15/h1-2H,3H2.
What are the key properties of 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile?
4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile has a molecular weight of 373.50 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-5-iodo-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).