4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene

C13H7F4NO3 — CID 59820885

IUPAC4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(F)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H7F4NO3/c14-9-3-6-12(18(19)20)11(7-9)8-1-4-10(5-2-8)21-13(15,16)17/h1-7H
InChIKeyCUQPSXFFYDUSHZ-UHFFFAOYSA-N
MW301.20 g/mol
LogP4.30
Rot. Bonds3

About 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene

4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 59820885) has the molecular formula C13H7F4NO3 and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID59820885
Molecular FormulaC13H7F4NO3
Molecular Weight301.20 g/mol
Exact Mass301.04
IUPAC Name4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(F)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H7F4NO3/c14-9-3-6-12(18(19)20)11(7-9)8-1-4-10(5-2-8)21-13(15,16)17/h1-7H
InChIKeyCUQPSXFFYDUSHZ-UHFFFAOYSA-N
XLogP4.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 54.30
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 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene (CID 59820885) is 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1ccc(F)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is CUQPSXFFYDUSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO3/c14-9-3-6-12(18(19)20)11(7-9)8-1-4-10(5-2-8)21-13(15,16)17/h1-7H.
What are the key properties of 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene?
4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 301.20 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-nitro-2-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 59820885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).