1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene

C15H12F3NO2 — CID 67485659

IUPAC1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCc1cc([N+](=O)[O-])cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO2/c1-9-7-13(19(20)21)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18/h3-8H,1-2H3
InChIKeyLLRICYBLVFJBJB-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.90
Rot. Bonds2

About 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene

1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 67485659) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
PubChem CID67485659
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
SMILESCc1cc([N+](=O)[O-])cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO2/c1-9-7-13(19(20)21)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18/h3-8H,1-2H3
InChIKeyLLRICYBLVFJBJB-UHFFFAOYSA-N
XLogP4.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.90
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-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
4-(2-methyl-4,6-dinitrophenyl)phenol
CID 174957574
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
CID 158996885
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
CID 21433196
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene (CID 67485659) is 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene is Cc1cc([N+](=O)[O-])cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is LLRICYBLVFJBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-9-7-13(19(20)21)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18/h3-8H,1-2H3.
What are the key properties of 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene?
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 295.26 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 67485659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).