1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene

C13H6Cl2F3NO2 — CID 119018937

IUPAC1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2cccc(Cl)c2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H6Cl2F3NO2/c14-11-3-1-2-9(12(11)15)8-5-4-7(19(20)21)6-10(8)13(16,17)18/h1-6H
InChIKeyXIVVRQVOQPMXCU-UHFFFAOYSA-N
MW336.10 g/mol
LogP5.59
Rot. Bonds2

About 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene

1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene (PubChem CID 119018937) has the molecular formula C13H6Cl2F3NO2 and a molecular weight of 336.10 g/mol. Its IUPAC name is 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
PubChem CID119018937
Molecular FormulaC13H6Cl2F3NO2
Molecular Weight336.10 g/mol
Exact Mass334.97
IUPAC Name1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2cccc(Cl)c2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H6Cl2F3NO2/c14-11-3-1-2-9(12(11)15)8-5-4-7(19(20)21)6-10(8)13(16,17)18/h1-6H
InChIKeyXIVVRQVOQPMXCU-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-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
CID 11515363
1,2-dichloro-3-[5-chloro-2-(trifluoromethyl)phenyl]benzene
CID 134629579
2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene
CID 171785769
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
CID 53227665
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
CID 141059072
4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one
CID 135262001

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene (CID 119018937) is 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1ccc(-c2cccc(Cl)c2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene?
The InChIKey is XIVVRQVOQPMXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO2/c14-11-3-1-2-9(12(11)15)8-5-4-7(19(20)21)6-10(8)13(16,17)18/h1-6H.
What are the key properties of 1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene?
1,2-dichloro-3-[4-nitro-2-(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-[4-nitro-2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 119018937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).