lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate

C11H11F3LiNO2 — CID 59439423

IUPAClithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
SMILESCN(C)Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C11H12F3NO2.Li/c1-15(2)6-7-3-8(10(16)17)5-9(4-7)11(12,13)14;/h3-5H,6H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyJBKWQWOJZNWRDO-UHFFFAOYSA-M
MW253.15 g/mol
LogP-1.87
Rot. Bonds3

About lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate

lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate (PubChem CID 59439423) has the molecular formula C11H11F3LiNO2 and a molecular weight of 253.15 g/mol. Its IUPAC name is lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namelithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
PubChem CID59439423
Molecular FormulaC11H11F3LiNO2
Molecular Weight253.15 g/mol
Exact Mass253.09
IUPAC Namelithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate
SMILESCN(C)Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.[Li+]
InChIInChI=1S/C11H12F3NO2.Li/c1-15(2)6-7-3-8(10(16)17)5-9(4-7)11(12,13)14;/h3-5H,6H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyJBKWQWOJZNWRDO-UHFFFAOYSA-M
XLogP-1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzenesulfonyl chloride
CID 83271460
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411
1-[3-ethyl-5-(trifluoromethyl)phenyl]ethanone
CID 146358849
3,5-bis[(dimethylamino)methyl]benzamide
CID 101488535
2-(dimethylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 170896141
3,5-ditert-butylbenzoate
CID 6951692
3-[(dimethylamino)methyl]-N-[6-(1-nitrosoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide
CID 123382792
4-[(dimethylamino)methyl]-2,6-difluorophenol
CID 82977010
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174741946

Frequently Asked Questions

What is the IUPAC name of lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate (CID 59439423) is lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate is CN(C)Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.[Li+].
What is the InChIKey of lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
The InChIKey is JBKWQWOJZNWRDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F3NO2.Li/c1-15(2)6-7-3-8(10(16)17)5-9(4-7)11(12,13)14;/h3-5H,6H2,1-2H3,(H,16,17);/q;+1/p-1.
What are the key properties of lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate?
lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate has a molecular weight of 253.15 g/mol, XLogP of -1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[(dimethylamino)methyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 59439423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).