1-fluoro-4-nitro-2-(trichloromethyl)benzene

C7H3Cl3FNO2 — CID 23325896

IUPAC1-fluoro-4-nitro-2-(trichloromethyl)benzene
SMILESO=[N+]([O-])c1ccc(F)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C7H3Cl3FNO2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H
InChIKeyFCYBPRNCWVBXOU-UHFFFAOYSA-N
MW258.46 g/mol
LogP3.56
Rot. Bonds1

About 1-fluoro-4-nitro-2-(trichloromethyl)benzene

1-fluoro-4-nitro-2-(trichloromethyl)benzene (PubChem CID 23325896) has the molecular formula C7H3Cl3FNO2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 1-fluoro-4-nitro-2-(trichloromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-nitro-2-(trichloromethyl)benzene
PubChem CID23325896
Molecular FormulaC7H3Cl3FNO2
Molecular Weight258.46 g/mol
Exact Mass256.92
IUPAC Name1-fluoro-4-nitro-2-(trichloromethyl)benzene
SMILESO=[N+]([O-])c1ccc(F)c(C(Cl)(Cl)Cl)c1
InChIInChI=1S/C7H3Cl3FNO2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H
InChIKeyFCYBPRNCWVBXOU-UHFFFAOYSA-N
XLogP3.56
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
CID 20544191
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
2-fluoro-5-nitrobenzenecarbothioyl chloride
CID 135379049
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
CID 90126367
CID 90126367
CID 70381437
CID 70381437
(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
2-chloro-5-nitro-3-(trichloromethyl)pyridine
CID 135050314
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
CID 20544206

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-nitro-2-(trichloromethyl)benzene?
The IUPAC name of 1-fluoro-4-nitro-2-(trichloromethyl)benzene (CID 23325896) is 1-fluoro-4-nitro-2-(trichloromethyl)benzene.
What is the SMILES notation for 1-fluoro-4-nitro-2-(trichloromethyl)benzene?
The canonical SMILES for 1-fluoro-4-nitro-2-(trichloromethyl)benzene is O=[N+]([O-])c1ccc(F)c(C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-fluoro-4-nitro-2-(trichloromethyl)benzene?
The InChIKey is FCYBPRNCWVBXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3FNO2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H.
What are the key properties of 1-fluoro-4-nitro-2-(trichloromethyl)benzene?
1-fluoro-4-nitro-2-(trichloromethyl)benzene has a molecular weight of 258.46 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitro-2-(trichloromethyl)benzene is sourced from PubChem (CID 23325896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).