methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene

C18H18F6N2O7 — CID 159678987

IUPACmethanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
SMILESCO.COc1ccc(C(F)(F)F)c(C)c1[N+](=O)[O-].COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO3.C8H6F3NO3.CH4O/c1-5-6(9(10,11)12)3-4-7(16-2)8(5)13(14)15;1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14;1-2/h3-4H,1-2H3;2-4H,1H3;2H,1H3
InChIKeyMUYZBYNTOAYSSL-UHFFFAOYSA-N
MW488.34 g/mol
LogP5.16
Rot. Bonds4

About methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene

methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 159678987) has the molecular formula C18H18F6N2O7 and a molecular weight of 488.34 g/mol. Its IUPAC name is methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namemethanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
PubChem CID159678987
Molecular FormulaC18H18F6N2O7
Molecular Weight488.34 g/mol
Exact Mass488.10
IUPAC Namemethanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
SMILESCO.COc1ccc(C(F)(F)F)c(C)c1[N+](=O)[O-].COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO3.C8H6F3NO3.CH4O/c1-5-6(9(10,11)12)3-4-7(16-2)8(5)13(14)15;1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14;1-2/h3-4H,1-2H3;2-4H,1H3;2H,1H3
InChIKeyMUYZBYNTOAYSSL-UHFFFAOYSA-N
XLogP5.16
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 166073909
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
CID 103224146
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383

Frequently Asked Questions

What is the IUPAC name of methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene (CID 159678987) is methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene is CO.COc1ccc(C(F)(F)F)c(C)c1[N+](=O)[O-].COc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is MUYZBYNTOAYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3.C8H6F3NO3.CH4O/c1-5-6(9(10,11)12)3-4-7(16-2)8(5)13(14)15;1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14;1-2/h3-4H,1-2H3;2-4H,1H3;2H,1H3.
What are the key properties of methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene?
methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 488.34 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159678987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).