1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone

C8H2ClF4NO3 — CID 167314125

IUPAC1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H2ClF4NO3/c9-4-1-3(7(15)8(11,12)13)2-5(10)6(4)14(16)17/h1-2H
InChIKeyIOXNJWHIYUDCTJ-UHFFFAOYSA-N
MW271.55 g/mol
LogP3.13
Rot. Bonds2

About 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone

1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone (PubChem CID 167314125) has the molecular formula C8H2ClF4NO3 and a molecular weight of 271.55 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone
PubChem CID167314125
Molecular FormulaC8H2ClF4NO3
Molecular Weight271.55 g/mol
Exact Mass270.97
IUPAC Name1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])c(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H2ClF4NO3/c9-4-1-3(7(15)8(11,12)13)2-5(10)6(4)14(16)17/h1-2H
InChIKeyIOXNJWHIYUDCTJ-UHFFFAOYSA-N
XLogP3.13
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.55
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone (CID 167314125) is 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone is O=C(c1cc(F)c([N+](=O)[O-])c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone?
The InChIKey is IOXNJWHIYUDCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF4NO3/c9-4-1-3(7(15)8(11,12)13)2-5(10)6(4)14(16)17/h1-2H.
What are the key properties of 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone?
1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone has a molecular weight of 271.55 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167314125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).