1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene

C13H6Cl2F3NO2 — CID 118995063

IUPAC1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-5-1-3-7(12(9)15)11-8(13(16,17)18)4-2-6-10(11)19(20)21/h1-6H
InChIKeyYYKCSXRPGLPDSX-UHFFFAOYSA-N
MW336.10 g/mol
LogP5.59
Rot. Bonds2

About 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene

1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene (PubChem CID 118995063) has the molecular formula C13H6Cl2F3NO2 and a molecular weight of 336.10 g/mol. Its IUPAC name is 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
PubChem CID118995063
Molecular FormulaC13H6Cl2F3NO2
Molecular Weight336.10 g/mol
Exact Mass334.97
IUPAC Name1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-5-1-3-7(12(9)15)11-8(13(16,17)18)4-2-6-10(11)19(20)21/h1-6H
InChIKeyYYKCSXRPGLPDSX-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

1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 119024808
5,10,15-tris(2,3-dichlorophenyl)-20-(2-nitrophenyl)-21,23-dihydroporphyrin
CID 141330423
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
1,3,5-trichloro-2-(2-chloro-6-nitrophenyl)benzene
CID 134621032
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
1,2,3-trichloro-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzene
CID 134631155

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene (CID 118995063) is 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cccc(C(F)(F)F)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
The InChIKey is YYKCSXRPGLPDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO2/c14-9-5-1-3-7(12(9)15)11-8(13(16,17)18)4-2-6-10(11)19(20)21/h1-6H.
What are the key properties of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]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 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 118995063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).