1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene

C9H8F3NO3 — CID 118819026

IUPAC1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
SMILESCc1ccc(OC(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO3/c1-5-3-4-7(16-9(10,11)12)6(2)8(5)13(14)15/h3-4H,1-2H3
InChIKeyXJVWUIRALSJYLG-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.11
Rot. Bonds2

About 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene

1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene (PubChem CID 118819026) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
PubChem CID118819026
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
SMILESCc1ccc(OC(F)(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO3/c1-5-3-4-7(16-9(10,11)12)6(2)8(5)13(14)15/h3-4H,1-2H3
InChIKeyXJVWUIRALSJYLG-UHFFFAOYSA-N
XLogP3.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
3-methoxy-2,6-dimethylaniline;1-methoxy-2,4-dimethyl-3-nitrobenzene
CID 160582326
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1,3-dimethyl-2,4-bis(trifluoromethoxy)benzene
CID 173196133
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003667
1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene
CID 134629875
1,3-dimethyl-2-nitro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 66719871
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene (CID 118819026) is 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene is Cc1ccc(OC(F)(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene?
The InChIKey is XJVWUIRALSJYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-5-3-4-7(16-9(10,11)12)6(2)8(5)13(14)15/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene?
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene has a molecular weight of 235.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 118819026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).