5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride

C8H2ClF3INO3 — CID 171018277

IUPAC5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cc(I)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2ClF3INO3/c9-7(15)3-1-5(13)4(8(10,11)12)2-6(3)14(16)17/h1-2H
InChIKeyPEKJFJVRUUCVRN-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.60
Rot. Bonds2

About 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride

5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride (PubChem CID 171018277) has the molecular formula C8H2ClF3INO3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride
PubChem CID171018277
Molecular FormulaC8H2ClF3INO3
Molecular Weight379.46 g/mol
Exact Mass378.87
IUPAC Name5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1cc(I)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2ClF3INO3/c9-7(15)3-1-5(13)4(8(10,11)12)2-6(3)14(16)17/h1-2H
InChIKeyPEKJFJVRUUCVRN-UHFFFAOYSA-N
XLogP3.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
CID 175469139
CID 175469139
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511
2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride
CID 54529475
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
5-formyl-4-iodo-2-(trifluoromethyl)benzoyl chloride
CID 171021507
2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171015063
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
2,5-dinitrobenzoyl chloride
CID 13033217
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride (CID 171018277) is 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1cc(I)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is PEKJFJVRUUCVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3INO3/c9-7(15)3-1-5(13)4(8(10,11)12)2-6(3)14(16)17/h1-2H.
What are the key properties of 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride?
5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 379.46 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171018277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).