lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid

C23H31F2LiN2O4 — CID 158181217

IUPAClithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid
SMILESCCN(CC)c1cccc(C)c1C(=O)O.CC[N-]CC.O=C(O)c1c(F)cccc1F.[Li+]
InChIInChI=1S/C12H17NO2.C7H4F2O2.C4H10N.Li/c1-4-13(5-2)10-8-6-7-9(3)11(10)12(14)15;8-4-2-1-3-5(9)6(4)7(10)11;1-3-5-4-2;/h6-8H,4-5H2,1-3H3,(H,14,15);1-3H,(H,10,11);3-4H2,1-2H3;/q;;-1;+1
InChIKeyFYPQWMUBTKPHSF-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.61
Rot. Bonds7

About lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid

lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid (PubChem CID 158181217) has the molecular formula C23H31F2LiN2O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid.

Molecular Properties

Compound Namelithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid
PubChem CID158181217
Molecular FormulaC23H31F2LiN2O4
Molecular Weight444.45 g/mol
Exact Mass444.24
IUPAC Namelithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid
SMILESCCN(CC)c1cccc(C)c1C(=O)O.CC[N-]CC.O=C(O)c1c(F)cccc1F.[Li+]
InChIInChI=1S/C12H17NO2.C7H4F2O2.C4H10N.Li/c1-4-13(5-2)10-8-6-7-9(3)11(10)12(14)15;8-4-2-1-3-5(9)6(4)7(10)11;1-3-5-4-2;/h6-8H,4-5H2,1-3H3,(H,14,15);1-3H,(H,10,11);3-4H2,1-2H3;/q;;-1;+1
InChIKeyFYPQWMUBTKPHSF-UHFFFAOYSA-N
XLogP2.61
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-methylbenzoic acid
CID 13478132
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-fluorobenzoic acid
CID 79522128
2-(diethylamino)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 134848567
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
1-[2-[ethyl(2-hydroxyethyl)amino]-6-fluorophenyl]ethanone
CID 60678476
2-(N-ethyl-3-methylanilino)-6-fluorobenzoic acid
CID 79523101
2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295
2-fluoro-6-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 79511953
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
CID 174661599
3-(diethylamino)-2-methylbenzoic acid;hydrochloride
CID 139904487
2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 79511951
2-fluoro-6-[methyl(3,3,3-trifluoropropyl)amino]benzoic acid
CID 79512136

Frequently Asked Questions

What is the IUPAC name of lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid?
The IUPAC name of lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid (CID 158181217) is lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid.
What is the SMILES notation for lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid?
The canonical SMILES for lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid is CCN(CC)c1cccc(C)c1C(=O)O.CC[N-]CC.O=C(O)c1c(F)cccc1F.[Li+].
What is the InChIKey of lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid?
The InChIKey is FYPQWMUBTKPHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C7H4F2O2.C4H10N.Li/c1-4-13(5-2)10-8-6-7-9(3)11(10)12(14)15;8-4-2-1-3-5(9)6(4)7(10)11;1-3-5-4-2;/h6-8H,4-5H2,1-3H3,(H,14,15);1-3H,(H,10,11);3-4H2,1-2H3;/q;;-1;+1.
What are the key properties of lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid?
lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid has a molecular weight of 444.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(diethylamino)-6-methylbenzoic acid;diethylazanide;2,6-difluorobenzoic acid is sourced from PubChem (CID 158181217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).