lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide

C9H5F6LiO — CID 135082765

IUPAClithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide
SMILESCOc1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C9H5F6O.Li/c1-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15;/h2-3H,1H3;/q-1;+1
InChIKeyYVCQCHNPKZWEET-UHFFFAOYSA-N
MW250.07 g/mol
LogP0.54
Rot. Bonds1

About lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide

lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide (PubChem CID 135082765) has the molecular formula C9H5F6LiO and a molecular weight of 250.07 g/mol. Its IUPAC name is lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide.

Molecular Properties

Compound Namelithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide
PubChem CID135082765
Molecular FormulaC9H5F6LiO
Molecular Weight250.07 g/mol
Exact Mass250.04
IUPAC Namelithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide
SMILESCOc1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C9H5F6O.Li/c1-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15;/h2-3H,1H3;/q-1;+1
InChIKeyYVCQCHNPKZWEET-UHFFFAOYSA-N
XLogP0.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2,4,6-tris(trifluoromethyl)-2H-pyran
CID 3013867
Lithium 1-methoxy-3,5-dimethylbenzene-4-ide
CID 14943724
1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
1-Methyl-4-(trifluoromethoxy)benzene-3,5-diide;undecakis(yttrium)
CID 20579981
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
Lithium 1-methoxy-4-(trifluoromethyl)benzene-5-ide
CID 57533427
Magnesium;1-methoxy-4-(trifluoromethyl)benzene-5-ide;bromide
CID 57533581
1-Fluoro-3,4-dimethyl-2-(trifluoromethoxy)benzene-5-ide;yttrium
CID 59067432
Carbanide;1,3-dimethyl-5-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592186
Carbanide;2-fluoro-1,5-dimethyl-3-(trifluoromethoxy)benzene-4-ide;tungsten(2+)
CID 59592243
Carbanide;1,5-dimethyl-2,3-bis(trifluoromethoxy)benzene-4-ide;tungsten(2+)
CID 59592265
Carbanide;2,4-dimethyl-1-(trifluoromethoxy)benzene-5-ide;tungsten(2+)
CID 59592335

Frequently Asked Questions

What is the IUPAC name of lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide?
The IUPAC name of lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide (CID 135082765) is lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide.
What is the SMILES notation for lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide?
The canonical SMILES for lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide is COc1[c-]c(C(F)(F)F)cc(C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide?
The InChIKey is YVCQCHNPKZWEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6O.Li/c1-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15;/h2-3H,1H3;/q-1;+1.
What are the key properties of lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide?
lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide has a molecular weight of 250.07 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide is sourced from PubChem (CID 135082765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).