1-nitro-3-[4-(trifluoromethyl)phenyl]benzene

C13H8F3NO2 — CID 54368698

IUPAC1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)17(18)19/h1-8H
InChIKeyBQRBJVAJHYNPHN-UHFFFAOYSA-N
MW267.21 g/mol
LogP4.28
Rot. Bonds2

About 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene

1-nitro-3-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 54368698) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
PubChem CID54368698
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Name1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H8F3NO2/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)17(18)19/h1-8H
InChIKeyBQRBJVAJHYNPHN-UHFFFAOYSA-N
XLogP4.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
5-(3-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175523591
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
CID 66849213
CID 66849213
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene (CID 54368698) is 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is BQRBJVAJHYNPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)17(18)19/h1-8H.
What are the key properties of 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 267.21 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 54368698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).