3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide

C12H15FN2O5 — CID 131875354

IUPAC3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide
SMILESO=C(NN=C[C@H](O)[C@@H](O)[C@H](O)CO)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O5/c13-8-3-1-2-7(4-8)12(20)15-14-5-9(17)11(19)10(18)6-16/h1-5,9-11,16-19H,6H2,(H,15,20)/t9-,10+,11+/m0/s1
InChIKeyFMDIDSAIASZDJY-HBNTYKKESA-N
MW286.26 g/mol
LogP-1.38
Rot. Bonds6

About 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide

3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide (PubChem CID 131875354) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide
PubChem CID131875354
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide
SMILESO=C(NN=C[C@H](O)[C@@H](O)[C@H](O)CO)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O5/c13-8-3-1-2-7(4-8)12(20)15-14-5-9(17)11(19)10(18)6-16/h1-5,9-11,16-19H,6H2,(H,15,20)/t9-,10+,11+/m0/s1
InChIKeyFMDIDSAIASZDJY-HBNTYKKESA-N
XLogP-1.38
TPSA122.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

N'-[(1E)-2,3,4,5-tetrahydroxyhexylidene]benzohydrazide
CID 5970679
N-[(E)-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 145985186
Arabinose-benzoylhydrazon
CID 129888589
N-[(E)-2,3,4,5,6-pentahydroxyhexylideneamino]benzamide
CID 5381368
N-[(E)-[(2Z)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide
CID 9562629
N-[(E)-[(2S)-2,3-dihydroxypropylidene]amino]benzamide
CID 10584470
3-Deoxy-D-erythro-hexos-2-ulose-bis-benzoylhydrazone
CID 57369642
3-Deoxy-d-threo-hexos-2-ulose bis(benzoylhydrazone)
CID 129714171
3-Deoxy-l-erythro-hexos-2-ulose bis(benzoylhydrazone)
CID 129714187
3-Deoxy-l-threo-hexos-2-ulose bis(benzoylhydrazone)
CID 129714193
3-Deoxyglucosulose-benzoylhydrazone
CID 129720185
d-Glucose benzoyl-hydrazone
CID 129720602

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide?
The IUPAC name of 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide (CID 131875354) is 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide.
What is the SMILES notation for 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide?
The canonical SMILES for 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide is O=C(NN=C[C@H](O)[C@@H](O)[C@H](O)CO)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide?
The InChIKey is FMDIDSAIASZDJY-HBNTYKKESA-N. The full InChI is InChI=1S/C12H15FN2O5/c13-8-3-1-2-7(4-8)12(20)15-14-5-9(17)11(19)10(18)6-16/h1-5,9-11,16-19H,6H2,(H,15,20)/t9-,10+,11+/m0/s1.
What are the key properties of 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide?
3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide has a molecular weight of 286.26 g/mol, XLogP of -1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2S,3R,4R)-2,3,4,5-tetrahydroxypentylidene]amino]benzamide is sourced from PubChem (CID 131875354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).