2-methyl-1-nitro-3-(trifluoromethoxy)benzene

C8H6F3NO3 — CID 134621077

IUPAC2-methyl-1-nitro-3-(trifluoromethoxy)benzene
SMILESCc1c(OC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO3/c1-5-6(12(13)14)3-2-4-7(5)15-8(9,10)11/h2-4H,1H3
InChIKeyFHTLLIKAUDWTIX-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.80
Rot. Bonds2

About 2-methyl-1-nitro-3-(trifluoromethoxy)benzene

2-methyl-1-nitro-3-(trifluoromethoxy)benzene (PubChem CID 134621077) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-methyl-1-nitro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-methyl-1-nitro-3-(trifluoromethoxy)benzene
PubChem CID134621077
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-methyl-1-nitro-3-(trifluoromethoxy)benzene
SMILESCc1c(OC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO3/c1-5-6(12(13)14)3-2-4-7(5)15-8(9,10)11/h2-4H,1H3
InChIKeyFHTLLIKAUDWTIX-UHFFFAOYSA-N
XLogP2.80
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.80
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-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
CID 170837030
2-methyl-1-(2-methylbut-3-yn-2-yloxy)-3-nitrobenzene
CID 13222890
[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid
CID 171028781
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
5-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875823
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 80753064
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitro-3-(trifluoromethoxy)benzene?
The IUPAC name of 2-methyl-1-nitro-3-(trifluoromethoxy)benzene (CID 134621077) is 2-methyl-1-nitro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-methyl-1-nitro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 2-methyl-1-nitro-3-(trifluoromethoxy)benzene is Cc1c(OC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitro-3-(trifluoromethoxy)benzene?
The InChIKey is FHTLLIKAUDWTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-5-6(12(13)14)3-2-4-7(5)15-8(9,10)11/h2-4H,1H3.
What are the key properties of 2-methyl-1-nitro-3-(trifluoromethoxy)benzene?
2-methyl-1-nitro-3-(trifluoromethoxy)benzene has a molecular weight of 221.13 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 134621077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).