2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene

C7H2F3IN2O4 — CID 141165200

IUPAC2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1I
InChIInChI=1S/C7H2F3IN2O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H
InChIKeyJTHHBEUDTFAQHD-UHFFFAOYSA-N
MW362.00 g/mol
LogP3.13
Rot. Bonds2

About 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene

2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 141165200) has the molecular formula C7H2F3IN2O4 and a molecular weight of 362.00 g/mol. Its IUPAC name is 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID141165200
Molecular FormulaC7H2F3IN2O4
Molecular Weight362.00 g/mol
Exact Mass361.90
IUPAC Name2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1I
InChIInChI=1S/C7H2F3IN2O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H
InChIKeyJTHHBEUDTFAQHD-UHFFFAOYSA-N
XLogP3.13
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.00
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171016234
2-iodo-6-nitro-4-(trifluoromethyl)benzamide
CID 171018413
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
CID 134618123
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-(bromomethyl)-6-nitro-4-(trifluoromethyl)benzonitrile
CID 171025141
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
2-bromo-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,3,3,3-tetrafluoropropanimidamide
CID 22617167
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene (CID 141165200) is 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1I.
What is the InChIKey of 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is JTHHBEUDTFAQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3IN2O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H.
What are the key properties of 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene?
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 362.00 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 141165200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).