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

C13H5Cl3F3NO2 — CID 134621035

IUPAC1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H5Cl3F3NO2/c14-7-4-9(15)12(10(16)5-7)8-3-6(13(17,18)19)1-2-11(8)20(21)22/h1-5H
InChIKeyWUXJOFHQVPNJCY-UHFFFAOYSA-N
MW370.54 g/mol
LogP6.24
Rot. Bonds2

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

1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene (PubChem CID 134621035) has the molecular formula C13H5Cl3F3NO2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
PubChem CID134621035
Molecular FormulaC13H5Cl3F3NO2
Molecular Weight370.54 g/mol
Exact Mass368.93
IUPAC Name1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H5Cl3F3NO2/c14-7-4-9(15)12(10(16)5-7)8-3-6(13(17,18)19)1-2-11(8)20(21)22/h1-5H
InChIKeyWUXJOFHQVPNJCY-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

2-[2-nitro-5-(trifluoromethyl)phenyl]furan
CID 168526595
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 126123923
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 5370433
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene (CID 134621035) is 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1ccc(C(F)(F)F)cc1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene?
The InChIKey is WUXJOFHQVPNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3NO2/c14-7-4-9(15)12(10(16)5-7)8-3-6(13(17,18)19)1-2-11(8)20(21)22/h1-5H.
What are the key properties of 1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene?
1,3,5-trichloro-2-[2-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-[2-nitro-5-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134621035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).