1-(4-nitrophenoxy)-3-(trichloromethyl)benzene

C13H8Cl3NO3 — CID 12765872

IUPAC1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(C(Cl)(Cl)Cl)c2)cc1
InChIInChI=1S/C13H8Cl3NO3/c14-13(15,16)9-2-1-3-12(8-9)20-11-6-4-10(5-7-11)17(18)19/h1-8H
InChIKeyNHXLTQBREQZZRQ-UHFFFAOYSA-N
MW332.57 g/mol
LogP5.21
Rot. Bonds3

About 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene

1-(4-nitrophenoxy)-3-(trichloromethyl)benzene (PubChem CID 12765872) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
PubChem CID12765872
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Name1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(C(Cl)(Cl)Cl)c2)cc1
InChIInChI=1S/C13H8Cl3NO3/c14-13(15,16)9-2-1-3-12(8-9)20-11-6-4-10(5-7-11)17(18)19/h1-8H
InChIKeyNHXLTQBREQZZRQ-UHFFFAOYSA-N
XLogP5.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
1-nitro-3-(trichloromethyl)benzene
CID 2777269
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
3-(4-nitrophenoxy)benzoate
CID 3680439
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158125796
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
CID 14886425
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
CID 132783195

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene?
The IUPAC name of 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene (CID 12765872) is 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene.
What is the SMILES notation for 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene?
The canonical SMILES for 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene is O=[N+]([O-])c1ccc(Oc2cccc(C(Cl)(Cl)Cl)c2)cc1.
What is the InChIKey of 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene?
The InChIKey is NHXLTQBREQZZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c14-13(15,16)9-2-1-3-12(8-9)20-11-6-4-10(5-7-11)17(18)19/h1-8H.
What are the key properties of 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene?
1-(4-nitrophenoxy)-3-(trichloromethyl)benzene has a molecular weight of 332.57 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-3-(trichloromethyl)benzene is sourced from PubChem (CID 12765872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).