1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

C11H12F3NO4 — CID 84590418

IUPAC1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCc1cccc(OCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3NO4/c1-8-3-2-4-9(10(8)15(16)17)19-6-5-18-7-11(12,13)14/h2-4H,5-7H2,1H3
InChIKeyVYQAZKWWGUKYEI-UHFFFAOYSA-N
MW279.21 g/mol
LogP2.86
Rot. Bonds6

About 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene

1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (PubChem CID 84590418) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
PubChem CID84590418
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
SMILESCc1cccc(OCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F3NO4/c1-8-3-2-4-9(10(8)15(16)17)19-6-5-18-7-11(12,13)14/h2-4H,5-7H2,1H3
InChIKeyVYQAZKWWGUKYEI-UHFFFAOYSA-N
XLogP2.86
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
CID 61075343
1,2-dimethyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 113226849
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
3-(2-ethoxyethoxy)-2-nitroaniline
CID 80858319
1-(2,2-dimethoxyethoxy)-3-methyl-2-nitrobenzene
CID 66222116
2-(3-methyl-2-nitrophenoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112828317

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The IUPAC name of 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene (CID 84590418) is 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene.
What is the SMILES notation for 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The canonical SMILES for 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is Cc1cccc(OCCOCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
The InChIKey is VYQAZKWWGUKYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-8-3-2-4-9(10(8)15(16)17)19-6-5-18-7-11(12,13)14/h2-4H,5-7H2,1H3.
What are the key properties of 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene?
1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene has a molecular weight of 279.21 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene is sourced from PubChem (CID 84590418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).