sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate

C15H7F7NNaO3 — CID 23666512

IUPACsodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate
SMILESO=C([O-])c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O.[Na+]
InChIInChI=1S/C15H8F7NO3.Na/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26;/h1-3,23-24H,4H2,(H,25,26);/q;+1/p-1
InChIKeyJRUKCFQBEJZBGU-UHFFFAOYSA-M
MW405.20 g/mol
LogP-0.05
Rot. Bonds4

About sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate

sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate (PubChem CID 23666512) has the molecular formula C15H7F7NNaO3 and a molecular weight of 405.20 g/mol. Its IUPAC name is sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate.

Molecular Properties

Compound Namesodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate
PubChem CID23666512
Molecular FormulaC15H7F7NNaO3
Molecular Weight405.20 g/mol
Exact Mass405.02
IUPAC Namesodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate
SMILESO=C([O-])c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O.[Na+]
InChIInChI=1S/C15H8F7NO3.Na/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26;/h1-3,23-24H,4H2,(H,25,26);/q;+1/p-1
InChIKeyJRUKCFQBEJZBGU-UHFFFAOYSA-M
XLogP-0.05
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689348
5-[[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]methylamino]-2-hydroxybenzoic acid
CID 142891106
sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689385
sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
CID 142689374
2-acetyloxy-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]benzoate
CID 150589249
potassium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
CID 142689383
4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid
CID 59116242
lithium 2,5-dihydroxybenzoate
CID 55251260
disodium;4-(dodecylamino)phthalate
CID 70562640
dipotassium;5-[(3-carboxylato-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 22945073
1-[5-(butylamino)-2-hydroxyphenyl]ethanone
CID 53407143
5-(cyanomethylamino)-2-hydroxybenzoic acid
CID 45089274

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate?
The IUPAC name of sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate (CID 23666512) is sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate.
What is the SMILES notation for sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate?
The canonical SMILES for sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate is O=C([O-])c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O.[Na+].
What is the InChIKey of sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate?
The InChIKey is JRUKCFQBEJZBGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8F7NO3.Na/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26;/h1-3,23-24H,4H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate?
sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate has a molecular weight of 405.20 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate is sourced from PubChem (CID 23666512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).