2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid

C20H17F2N5O5 — CID 172921073

IUPAC2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid
SMILESCO/N=C/C=N/Cc1cccc(F)c1C(=O)O.O=C(O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C11H11FN2O3.C9H6FN3O2/c1-17-14-6-5-13-7-8-3-2-4-9(12)10(8)11(15)16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13/h2-6H,7H2,1H3,(H,15,16);1-5H,(H,14,15)/b13-5+,14-6+;
InChIKeyWTAJWRCTTDGHPP-HGYMEXNASA-N
MW445.38 g/mol
LogP2.83
Rot. Bonds7

About 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid

2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid (PubChem CID 172921073) has the molecular formula C20H17F2N5O5 and a molecular weight of 445.38 g/mol. Its IUPAC name is 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid
PubChem CID172921073
Molecular FormulaC20H17F2N5O5
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid
SMILESCO/N=C/C=N/Cc1cccc(F)c1C(=O)O.O=C(O)c1c(F)cccc1-n1nccn1
InChIInChI=1S/C11H11FN2O3.C9H6FN3O2/c1-17-14-6-5-13-7-8-3-2-4-9(12)10(8)11(15)16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13/h2-6H,7H2,1H3,(H,15,16);1-5H,(H,14,15)/b13-5+,14-6+;
InChIKeyWTAJWRCTTDGHPP-HGYMEXNASA-N
XLogP2.83
TPSA139.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid
CID 172921074
2-hydroxy-6-(triazol-2-yl)benzoic acid
CID 84672925
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-(5-methoxyquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 129179393
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
CID 171238482
2-fluoro-6-(hydroxymethyl)benzoic acid
CID 46831349
[2-(4,6-dimethyl(213C,1,3-15N2)pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 130416230
2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441
8-[2-fluoro-6-(triazol-2-yl)benzoyl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylic acid
CID 175793720
2-(3,3-dideuterioprop-2-enyl)-6-fluorobenzoic acid
CID 162681590
2-(3-ethyl-2-methoxyphenyl)triazole
CID 134512729
2-[(3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
CID 144616252
2-fluoro-6-methylbenzoic acid
CID 13478132

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid (CID 172921073) is 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid is CO/N=C/C=N/Cc1cccc(F)c1C(=O)O.O=C(O)c1c(F)cccc1-n1nccn1.
What is the InChIKey of 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid?
The InChIKey is WTAJWRCTTDGHPP-HGYMEXNASA-N. The full InChI is InChI=1S/C11H11FN2O3.C9H6FN3O2/c1-17-14-6-5-13-7-8-3-2-4-9(12)10(8)11(15)16;10-6-2-1-3-7(8(6)9(14)15)13-11-4-5-12-13/h2-6H,7H2,1H3,(H,15,16);1-5H,(H,14,15)/b13-5+,14-6+;.
What are the key properties of 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid?
2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid has a molecular weight of 445.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid;2-fluoro-6-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 172921073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).