1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene

C8H5F3INO2 — CID 171016234

IUPAC1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
SMILESCc1c(I)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3INO2/c1-4-6(12)2-5(8(9,10)11)3-7(4)13(14)15/h2-3H,1H3
InChIKeyQEOSZIJREWIUBF-UHFFFAOYSA-N
MW331.03 g/mol
LogP3.53
Rot. Bonds1

About 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene

1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene (PubChem CID 171016234) has the molecular formula C8H5F3INO2 and a molecular weight of 331.03 g/mol. Its IUPAC name is 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
PubChem CID171016234
Molecular FormulaC8H5F3INO2
Molecular Weight331.03 g/mol
Exact Mass330.93
IUPAC Name1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
SMILESCc1c(I)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F3INO2/c1-4-6(12)2-5(8(9,10)11)3-7(4)13(14)15/h2-3H,1H3
InChIKeyQEOSZIJREWIUBF-UHFFFAOYSA-N
XLogP3.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-iodo-6-nitro-4-(trifluoromethyl)benzamide
CID 171018413
1-iodo-5-methoxy-2-methyl-3-nitrobenzene
CID 130090732
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
1-iodo-5-methyl-4-nitro-2-(trifluoromethyl)benzene
CID 171016676
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
4-tert-butyl-2-iodo-6-nitroaniline
CID 122221493
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene (CID 171016234) is 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene is Cc1c(I)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene?
The InChIKey is QEOSZIJREWIUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO2/c1-4-6(12)2-5(8(9,10)11)3-7(4)13(14)15/h2-3H,1H3.
What are the key properties of 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene?
1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene has a molecular weight of 331.03 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 171016234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).