sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate

C15H11FNNaO3 — CID 23684695

IUPACsodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C15H12FNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
InChIKeyGIJJYJRCYXXNHJ-UHFFFAOYSA-M
MW295.25 g/mol
LogP-2.06
Rot. Bonds4

About sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate

sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate (PubChem CID 23684695) has the molecular formula C15H11FNNaO3 and a molecular weight of 295.25 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
PubChem CID23684695
Molecular FormulaC15H11FNNaO3
Molecular Weight295.25 g/mol
Exact Mass295.06
IUPAC Namesodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C15H12FNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
InChIKeyGIJJYJRCYXXNHJ-UHFFFAOYSA-M
XLogP-2.06
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
CID 23711012
CID 53396336
CID 53396336
sodium 2-[2-amino-3-(4-bromobenzoyl)-5-fluorophenyl]acetate
CID 23711006
sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
CID 23711005
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
2-[2-(4-fluorobenzoyl)phenyl]acetic acid
CID 132556862
2-(4-fluorobenzoyl)benzoate
CID 5082940
2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
(2-amino-3-fluorophenyl)-(4-hydroxyphenyl)methanone
CID 105489005
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
CID 46705399
(3-chloro-2-fluorophenyl)-(4-fluorophenyl)methanone
CID 64714669

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate (CID 23684695) is sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate?
The InChIKey is GIJJYJRCYXXNHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12FNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate?
sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate has a molecular weight of 295.25 g/mol, XLogP of -2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate is sourced from PubChem (CID 23684695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).