1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone

C8H2ClF3N2O5 — CID 167314064

IUPAC1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H2ClF3N2O5/c9-4-1-3(7(15)8(10,11)12)5(13(16)17)2-6(4)14(18)19/h1-2H
InChIKeyRGMMYSGEBWWYTB-UHFFFAOYSA-N
MW298.56 g/mol
LogP2.90
Rot. Bonds3

About 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone

1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone (PubChem CID 167314064) has the molecular formula C8H2ClF3N2O5 and a molecular weight of 298.56 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
PubChem CID167314064
Molecular FormulaC8H2ClF3N2O5
Molecular Weight298.56 g/mol
Exact Mass297.96
IUPAC Name1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H2ClF3N2O5/c9-4-1-3(7(15)8(10,11)12)5(13(16)17)2-6(4)14(18)19/h1-2H
InChIKeyRGMMYSGEBWWYTB-UHFFFAOYSA-N
XLogP2.90
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314110
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
4,5-dichloro-2-nitrobenzamide
CID 69073651
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
5-chloro-N-[4-(2-hydroxyethyl)phenyl]-2,4-dinitrobenzamide
CID 150145724

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone (CID 167314064) is 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone is O=C(c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone?
The InChIKey is RGMMYSGEBWWYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3N2O5/c9-4-1-3(7(15)8(10,11)12)5(13(16)17)2-6(4)14(18)19/h1-2H.
What are the key properties of 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone?
1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone has a molecular weight of 298.56 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167314064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).