sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate

C15H12F2NNaO3 — CID 142689348

IUPACsodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate
SMILESO=C([O-])c1cc(NCCc2c(F)cccc2F)ccc1O.[Na+]
InChIInChI=1S/C15H13F2NO3.Na/c16-12-2-1-3-13(17)10(12)6-7-18-9-4-5-14(19)11(8-9)15(20)21;/h1-5,8,18-19H,6-7H2,(H,20,21);/q;+1/p-1
InChIKeyXVFCNXWVLCFOSB-UHFFFAOYSA-M
MW315.25 g/mol
LogP-1.31
Rot. Bonds5

About sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate

sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate (PubChem CID 142689348) has the molecular formula C15H12F2NNaO3 and a molecular weight of 315.25 g/mol. Its IUPAC name is sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namesodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate
PubChem CID142689348
Molecular FormulaC15H12F2NNaO3
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Namesodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate
SMILESO=C([O-])c1cc(NCCc2c(F)cccc2F)ccc1O.[Na+]
InChIInChI=1S/C15H13F2NO3.Na/c16-12-2-1-3-13(17)10(12)6-7-18-9-4-5-14(19)11(8-9)15(20)21;/h1-5,8,18-19H,6-7H2,(H,20,21);/q;+1/p-1
InChIKeyXVFCNXWVLCFOSB-UHFFFAOYSA-M
XLogP-1.31
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
CID 142689374
sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689385
potassium 2-hydroxy-5-[2-(2-methoxyphenyl)ethylamino]benzoate
CID 142689383
sodium 2-hydroxy-5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylamino]benzoate
CID 23666512
5-[2-(3-chlorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 142689339
5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 175364280
disodium;4-(dodecylamino)phthalate
CID 70562640
1-[5-(butylamino)-2-hydroxyphenyl]ethanone
CID 53407143
5-[[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]methylamino]-2-hydroxybenzoic acid
CID 142891106
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate
CID 154824777
5-[(2-fluorophenyl)methylamino]-2-morpholin-4-ium-4-ylbenzoate
CID 44664453

Frequently Asked Questions

What is the IUPAC name of sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate?
The IUPAC name of sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate (CID 142689348) is sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate.
What is the SMILES notation for sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate?
The canonical SMILES for sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate is O=C([O-])c1cc(NCCc2c(F)cccc2F)ccc1O.[Na+].
What is the InChIKey of sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate?
The InChIKey is XVFCNXWVLCFOSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13F2NO3.Na/c16-12-2-1-3-13(17)10(12)6-7-18-9-4-5-14(19)11(8-9)15(20)21;/h1-5,8,18-19H,6-7H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate?
sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate has a molecular weight of 315.25 g/mol, XLogP of -1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-(2,6-difluorophenyl)ethylamino]-2-hydroxybenzoate is sourced from PubChem (CID 142689348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).