1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone

C9H5F3INO3 — CID 171018023

IUPAC1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(I)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5F3INO3/c1-4(15)5-2-7(13)6(9(10,11)12)3-8(5)14(16)17/h2-3H,1H3
InChIKeyMGRYKKOUSJNEAK-UHFFFAOYSA-N
MW359.04 g/mol
LogP3.42
Rot. Bonds2

About 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone

1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171018023) has the molecular formula C9H5F3INO3 and a molecular weight of 359.04 g/mol. Its IUPAC name is 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171018023
Molecular FormulaC9H5F3INO3
Molecular Weight359.04 g/mol
Exact Mass358.93
IUPAC Name1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(I)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5F3INO3/c1-4(15)5-2-7(13)6(9(10,11)12)3-8(5)14(16)17/h2-3H,1H3
InChIKeyMGRYKKOUSJNEAK-UHFFFAOYSA-N
XLogP3.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.04
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

5-iodo-2-nitro-4-(trifluoromethyl)benzoyl chloride
CID 171018277
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
1-[2-fluoro-5-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 131350923
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
1-[5-iodo-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131379370
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171027597
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
1-[5-methoxy-3-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171026031
1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone
CID 91863293

Frequently Asked Questions

What is the IUPAC name of 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone (CID 171018023) is 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(I)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MGRYKKOUSJNEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3INO3/c1-4(15)5-2-7(13)6(9(10,11)12)3-8(5)14(16)17/h2-3H,1H3.
What are the key properties of 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone?
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 359.04 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171018023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).