1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene

C13H5Cl3F3NO2 — CID 134630365

IUPAC1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2c(Cl)cc(Cl)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H5Cl3F3NO2/c14-8-4-10(15)12(11(16)5-8)6-1-7(13(17,18)19)3-9(2-6)20(21)22/h1-5H
InChIKeyUVIVWUXQGDYNIT-UHFFFAOYSA-N
MW370.54 g/mol
LogP6.24
Rot. Bonds2

About 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene

1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene (PubChem CID 134630365) has the molecular formula C13H5Cl3F3NO2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
PubChem CID134630365
Molecular FormulaC13H5Cl3F3NO2
Molecular Weight370.54 g/mol
Exact Mass368.93
IUPAC Name1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2c(Cl)cc(Cl)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H5Cl3F3NO2/c14-8-4-10(15)12(11(16)5-8)6-1-7(13(17,18)19)3-9(2-6)20(21)22/h1-5H
InChIKeyUVIVWUXQGDYNIT-UHFFFAOYSA-N
XLogP6.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 56.24
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-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
CID 66802126
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene
CID 134630168
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765
3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
CID 171007443
amino-[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]-oxoazanium
CID 173463934
3-(4-nitrophenyl)-5-(trifluoromethyl)pyridine
CID 169048289

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene (CID 134630365) is 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cc(-c2c(Cl)cc(Cl)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene?
The InChIKey is UVIVWUXQGDYNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3NO2/c14-8-4-10(15)12(11(16)5-8)6-1-7(13(17,18)19)3-9(2-6)20(21)22/h1-5H.
What are the key properties of 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene?
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene has a molecular weight of 370.54 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134630365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).