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

C7H2ClF3N2O4 — CID 9809

IUPAC2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKeyHFHAVERNVFNSHL-UHFFFAOYSA-N
MW270.55 g/mol
LogP3.18
Rot. Bonds2

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

2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 9809) has the molecular formula C7H2ClF3N2O4 and a molecular weight of 270.55 g/mol. Its IUPAC name is 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID9809
Molecular FormulaC7H2ClF3N2O4
Molecular Weight270.55 g/mol
Exact Mass269.97
IUPAC Name2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKeyHFHAVERNVFNSHL-UHFFFAOYSA-N
XLogP3.18
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
CID 8462
2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
CID 94398
4-Chloro-3,5-dinitrobenzonitrile
CID 16008
Benzene, 1-(chloromethyl)-3,5-dinitro-
CID 94673
4-Chloro-3-nitrotoluene
CID 6976
2-Chloro-5-nitrobenzotrifluoride
CID 61213
Benzonitrile, 4-chloro-3-nitro-
CID 13655
4-Chloro-3,5-dinitrotoluene
CID 78918
alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene
CID 123060
Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-
CID 67851
2,4-Dichloro-5-nitrobenzotrifluoride
CID 621179
4-Fluoro-3,5-dinitrobenzotrifluoride
CID 2737127

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene (CID 9809) is 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is HFHAVERNVFNSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H.
What are the key properties of 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene?
2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 270.55 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 9809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).