3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid

C13H15FN2O2 — CID 164527247

IUPAC3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid
SMILESCCC(/C=N/C)=C(/N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H15FN2O2/c1-3-8(7-16-2)12(15)9-4-10(13(17)18)6-11(14)5-9/h4-7H,3,15H2,1-2H3,(H,17,18)/b12-8-,16-7+
InChIKeyCHUGPZHVOVTPAX-COAJZOOHSA-N
MW250.27 g/mol
LogP2.30
Rot. Bonds4

About 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid

3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid (PubChem CID 164527247) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid
PubChem CID164527247
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid
SMILESCCC(/C=N/C)=C(/N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H15FN2O2/c1-3-8(7-16-2)12(15)9-4-10(13(17)18)6-11(14)5-9/h4-7H,3,15H2,1-2H3,(H,17,18)/b12-8-,16-7+
InChIKeyCHUGPZHVOVTPAX-COAJZOOHSA-N
XLogP2.30
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-3-amino-1-methyliminopent-2-en-2-yl]-5-fluorobenzoic acid
CID 164527797
3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid
CID 164527106
3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid
CID 164526781
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid
CID 172919480
3-fluoro-5-nitrosobenzoic acid
CID 126689712
3-[6-(3-carboxy-5-fluorophenyl)-1,2,4,5-tetrazin-3-yl]-5-(18F)fluoro(18F)benzoic acid
CID 176800034
3-fluoro-5-propoxybenzoic acid
CID 91636267
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
CID 144826578
CID 144826578
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130
3-(4-aminobut-1-enyl)-5-fluorobenzoic acid
CID 170487170
3-[ethyl(propyl)amino]-5-fluorobenzoic acid
CID 143171308

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid (CID 164527247) is 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid is CCC(/C=N/C)=C(/N)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid?
The InChIKey is CHUGPZHVOVTPAX-COAJZOOHSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-3-8(7-16-2)12(15)9-4-10(13(17)18)6-11(14)5-9/h4-7H,3,15H2,1-2H3,(H,17,18)/b12-8-,16-7+.
What are the key properties of 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid?
3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid has a molecular weight of 250.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid is sourced from PubChem (CID 164527247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).