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

C13H8F3NO3 — CID 59820842

IUPAC1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C13H8F3NO3/c14-13(15,16)20-12-7-3-10(4-8-12)9-1-5-11(6-2-9)17(18)19/h1-8H
InChIKeyANTKACMMIPBFAY-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.16
Rot. Bonds3

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

1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 59820842) has the molecular formula C13H8F3NO3 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID59820842
Molecular FormulaC13H8F3NO3
Molecular Weight283.21 g/mol
Exact Mass283.05
IUPAC Name1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C13H8F3NO3/c14-13(15,16)20-12-7-3-10(4-8-12)9-1-5-11(6-2-9)17(18)19/h1-8H
InChIKeyANTKACMMIPBFAY-UHFFFAOYSA-N
XLogP4.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.16
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-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene (CID 59820842) is 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is ANTKACMMIPBFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3/c14-13(15,16)20-12-7-3-10(4-8-12)9-1-5-11(6-2-9)17(18)19/h1-8H.
What are the key properties of 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene?
1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 283.21 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 59820842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).