1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone

C8H2Cl2F3NO3 — CID 167314110

IUPAC1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO3/c9-4-1-3(7(15)8(11,12)13)6(14(16)17)2-5(4)10/h1-2H
InChIKeyKYCCMKLPGMJNOZ-UHFFFAOYSA-N
MW288.01 g/mol
LogP3.65
Rot. Bonds2

About 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone

1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone (PubChem CID 167314110) has the molecular formula C8H2Cl2F3NO3 and a molecular weight of 288.01 g/mol. Its IUPAC name is 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone
PubChem CID167314110
Molecular FormulaC8H2Cl2F3NO3
Molecular Weight288.01 g/mol
Exact Mass286.94
IUPAC Name1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H2Cl2F3NO3/c9-4-1-3(7(15)8(11,12)13)6(14(16)17)2-5(4)10/h1-2H
InChIKeyKYCCMKLPGMJNOZ-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-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
CID 167314064
4,5-dichloro-2-nitrobenzamide
CID 69073651
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314125
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
azanium 5-amino-4-chloro-2-nitrobenzoate
CID 132962458
4-chloro-5-iodo-2-nitrobenzamide
CID 171004894
2-(4,5-dichloro-2-nitrophenyl)acetate
CID 6994184

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone (CID 167314110) is 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone is O=C(c1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone?
The InChIKey is KYCCMKLPGMJNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NO3/c9-4-1-3(7(15)8(11,12)13)6(14(16)17)2-5(4)10/h1-2H.
What are the key properties of 1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone?
1-(4,5-dichloro-2-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-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167314110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).