1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone

C8H2Cl2F3NO3 — CID 167314003

IUPAC1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO3/c9-5-2-3(14(16)17)1-4(6(5)10)7(15)8(11,12)13/h1-2H
InChIKeyWUPYZFHJLJJUEO-UHFFFAOYSA-N
MW288.01 g/mol
LogP3.65
Rot. Bonds2

About 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone

1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone (PubChem CID 167314003) has the molecular formula C8H2Cl2F3NO3 and a molecular weight of 288.01 g/mol. Its IUPAC name is 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
PubChem CID167314003
Molecular FormulaC8H2Cl2F3NO3
Molecular Weight288.01 g/mol
Exact Mass286.94
IUPAC Name1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO3/c9-5-2-3(14(16)17)1-4(6(5)10)7(15)8(11,12)13/h1-2H
InChIKeyWUPYZFHJLJJUEO-UHFFFAOYSA-N
XLogP3.65
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.01
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
CID 167314064
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2-[(2,3-dichloro-5-nitrobenzoyl)amino]oxyacetic acid
CID 107186409
2,3-dichloro-5-nitro-N-piperidin-1-ylbenzamide
CID 107189307
N-(azetidin-3-yl)-2,3-dichloro-5-nitrobenzamide
CID 107192016

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone (CID 167314003) is 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone is O=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone?
The InChIKey is WUPYZFHJLJJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NO3/c9-5-2-3(14(16)17)1-4(6(5)10)7(15)8(11,12)13/h1-2H.
What are the key properties of 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone?
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone has a molecular weight of 288.01 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167314003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).