lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide

C26H23F4LiO8 — CID 158449312

IUPAClithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
SMILESCOC(=O)c1cccc(C(F)F)c1.COC(=O)c1cccc(C=O)c1.O=C(O)c1cccc(C(F)F)c1.[Li+].[OH-]
InChIInChI=1S/C9H8F2O2.C9H8O3.C8H6F2O2.Li.H2O/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-12-9(11)8-4-2-3-7(5-8)6-10;9-7(10)5-2-1-3-6(4-5)8(11)12;;/h2-5,8H,1H3;2-6H,1H3;1-4,7H,(H,11,12);;1H2/q;;;+1;/p-1
InChIKeyHDTZSSCIIHEKLT-UHFFFAOYSA-M
MW546.40 g/mol
LogP2.85
Rot. Bonds6

About lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide

lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide (PubChem CID 158449312) has the molecular formula C26H23F4LiO8 and a molecular weight of 546.40 g/mol. Its IUPAC name is lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide.

Molecular Properties

Compound Namelithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
PubChem CID158449312
Molecular FormulaC26H23F4LiO8
Molecular Weight546.40 g/mol
Exact Mass546.15
IUPAC Namelithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
SMILESCOC(=O)c1cccc(C(F)F)c1.COC(=O)c1cccc(C=O)c1.O=C(O)c1cccc(C(F)F)c1.[Li+].[OH-]
InChIInChI=1S/C9H8F2O2.C9H8O3.C8H6F2O2.Li.H2O/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-12-9(11)8-4-2-3-7(5-8)6-10;9-7(10)5-2-1-3-6(4-5)8(11)12;;/h2-5,8H,1H3;2-6H,1H3;1-4,7H,(H,11,12);;1H2/q;;;+1;/p-1
InChIKeyHDTZSSCIIHEKLT-UHFFFAOYSA-M
XLogP2.85
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-formylbenzoate;bis(methyl 3-(2,2,2-trifluoro-1-hydroxyethyl)benzoate)
CID 158368038
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CID 161282560
3-formylbenzoic acid;methanol
CID 142242456
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methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate
CID 157291936
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CID 91294705
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate
CID 171250947
lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide
CID 160952454
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216

Frequently Asked Questions

What is the IUPAC name of lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide?
The IUPAC name of lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide (CID 158449312) is lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide.
What is the SMILES notation for lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide?
The canonical SMILES for lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide is COC(=O)c1cccc(C(F)F)c1.COC(=O)c1cccc(C=O)c1.O=C(O)c1cccc(C(F)F)c1.[Li+].[OH-].
What is the InChIKey of lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide?
The InChIKey is HDTZSSCIIHEKLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F2O2.C9H8O3.C8H6F2O2.Li.H2O/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;1-12-9(11)8-4-2-3-7(5-8)6-10;9-7(10)5-2-1-3-6(4-5)8(11)12;;/h2-5,8H,1H3;2-6H,1H3;1-4,7H,(H,11,12);;1H2/q;;;+1;/p-1.
What are the key properties of lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide?
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide has a molecular weight of 546.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide is sourced from PubChem (CID 158449312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).