sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate

C17H15F2N2NaO3 — CID 166357843

IUPACsodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate
SMILESO=C([O-])CC(F)(F)CC(=O)Nc1ccccc1Nc1ccccc1.[Na+]
InChIInChI=1S/C17H16F2N2O3.Na/c18-17(19,11-16(23)24)10-15(22)21-14-9-5-4-8-13(14)20-12-6-2-1-3-7-12;/h1-9,20H,10-11H2,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyDKHPELSQJRFRAE-UHFFFAOYSA-M
MW356.30 g/mol
LogP-0.46
Rot. Bonds7

About sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate

sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate (PubChem CID 166357843) has the molecular formula C17H15F2N2NaO3 and a molecular weight of 356.30 g/mol. Its IUPAC name is sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate.

Molecular Properties

Compound Namesodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate
PubChem CID166357843
Molecular FormulaC17H15F2N2NaO3
Molecular Weight356.30 g/mol
Exact Mass356.09
IUPAC Namesodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate
SMILESO=C([O-])CC(F)(F)CC(=O)Nc1ccccc1Nc1ccccc1.[Na+]
InChIInChI=1S/C17H16F2N2O3.Na/c18-17(19,11-16(23)24)10-15(22)21-14-9-5-4-8-13(14)20-12-6-2-1-3-7-12;/h1-9,20H,10-11H2,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyDKHPELSQJRFRAE-UHFFFAOYSA-M
XLogP-0.46
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-anilinophenyl)-2-phenoxyacetamide
CID 23903366
[2-(2-anilinoanilino)-2-oxoethyl]-triethylazanium chloride
CID 19993657
N-(2-anilinophenyl)-2-phenylmethoxyacetamide
CID 112770108
3,3-difluoro-N-phenylbutanamide
CID 131059355
N-(2-anilinophenyl)-2-(4-chloropyridin-1-ium-1-yl)acetamide
CID 19993656
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
N-(2-anilinophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
CID 19993624
N-[2-(2-anilinoanilino)-2-oxoethyl]-5-bromofuran-2-carboxamide
CID 112809835
trans-(1R,2R)-2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6937463
N-(2-anilinophenyl)-2-chlorobenzamide
CID 86018002
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
4-oxo-4-[2-[[4-(trifluoromethyl)benzoyl]amino]anilino]butanoate
CID 2192276

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate?
The IUPAC name of sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate (CID 166357843) is sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate.
What is the SMILES notation for sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate?
The canonical SMILES for sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate is O=C([O-])CC(F)(F)CC(=O)Nc1ccccc1Nc1ccccc1.[Na+].
What is the InChIKey of sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate?
The InChIKey is DKHPELSQJRFRAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16F2N2O3.Na/c18-17(19,11-16(23)24)10-15(22)21-14-9-5-4-8-13(14)20-12-6-2-1-3-7-12;/h1-9,20H,10-11H2,(H,21,22)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate?
sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate has a molecular weight of 356.30 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-anilinoanilino)-3,3-difluoro-5-oxopentanoate is sourced from PubChem (CID 166357843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).