lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene

C21H23F6LiO3 — CID 164960643

IUPAClithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene
SMILESCc1c(C=O)cccc1OC(F)(F)F.Cc1ccccc1OC(F)(F)F.[CH2-]CCC.[Li+]
InChIInChI=1S/C9H7F3O2.C8H7F3O.C4H9.Li/c1-6-7(5-13)3-2-4-8(6)14-9(10,11)12;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-4-2;/h2-5H,1H3;2-5H,1H3;1,3-4H2,2H3;/q;;-1;+1
InChIKeyHGYXVQLFBJNTLC-UHFFFAOYSA-N
MW444.34 g/mol
LogP4.22
Rot. Bonds4

About lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene

lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene (PubChem CID 164960643) has the molecular formula C21H23F6LiO3 and a molecular weight of 444.34 g/mol. Its IUPAC name is lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Namelithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene
PubChem CID164960643
Molecular FormulaC21H23F6LiO3
Molecular Weight444.34 g/mol
Exact Mass444.17
IUPAC Namelithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene
SMILESCc1c(C=O)cccc1OC(F)(F)F.Cc1ccccc1OC(F)(F)F.[CH2-]CCC.[Li+]
InChIInChI=1S/C9H7F3O2.C8H7F3O.C4H9.Li/c1-6-7(5-13)3-2-4-8(6)14-9(10,11)12;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-4-2;/h2-5H,1H3;2-5H,1H3;1,3-4H2,2H3;/q;;-1;+1
InChIKeyHGYXVQLFBJNTLC-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene?
The IUPAC name of lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene (CID 164960643) is lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene is Cc1c(C=O)cccc1OC(F)(F)F.Cc1ccccc1OC(F)(F)F.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene?
The InChIKey is HGYXVQLFBJNTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2.C8H7F3O.C4H9.Li/c1-6-7(5-13)3-2-4-8(6)14-9(10,11)12;1-6-4-2-3-5-7(6)12-8(9,10)11;1-3-4-2;/h2-5H,1H3;2-5H,1H3;1,3-4H2,2H3;/q;;-1;+1.
What are the key properties of lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene?
lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene has a molecular weight of 444.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;2-methyl-3-(trifluoromethoxy)benzaldehyde;1-methyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 164960643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).