4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene

C13H6Cl2F3NO2 — CID 134623765

IUPAC4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2cc(Cl)cc(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-3-8(4-10(15)6-9)7-1-2-12(19(20)21)11(5-7)13(16,17)18/h1-6H
InChIKeyZROVHZIQPWQXBD-UHFFFAOYSA-N
MW336.10 g/mol
LogP5.59
Rot. Bonds2

About 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene

4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 134623765) has the molecular formula C13H6Cl2F3NO2 and a molecular weight of 336.10 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
PubChem CID134623765
Molecular FormulaC13H6Cl2F3NO2
Molecular Weight336.10 g/mol
Exact Mass334.97
IUPAC Name4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2cc(Cl)cc(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-3-8(4-10(15)6-9)7-1-2-12(19(20)21)11(5-7)13(16,17)18/h1-6H
InChIKeyZROVHZIQPWQXBD-UHFFFAOYSA-N
XLogP5.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.10
LogP ≤ 55.59
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

5-(3,5-dichlorophenyl)-2-nitrobenzaldehyde
CID 176548411
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
CID 141042032
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
1,3-dichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134623705
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
1-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene (CID 134623765) is 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(-c2cc(Cl)cc(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is ZROVHZIQPWQXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO2/c14-9-3-8(4-10(15)6-9)7-1-2-12(19(20)21)11(5-7)13(16,17)18/h1-6H.
What are the key properties of 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene?
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene has a molecular weight of 336.10 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 134623765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).