4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid

C10H10F2N2O3 — CID 169264781

IUPAC4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C10H10F2N2O3/c1-17-7-3-5(9(15)16)2-6(8(7)13)4-14-10(11)12/h2-4,10H,13H2,1H3,(H,15,16)/b14-4+
InChIKeyPYCNMIYDAZRYEL-LNKIKWGQSA-N
MW244.20 g/mol
LogP1.62
Rot. Bonds4

About 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid

4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid (PubChem CID 169264781) has the molecular formula C10H10F2N2O3 and a molecular weight of 244.20 g/mol. Its IUPAC name is 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
PubChem CID169264781
Molecular FormulaC10H10F2N2O3
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C10H10F2N2O3/c1-17-7-3-5(9(15)16)2-6(8(7)13)4-14-10(11)12/h2-4,10H,13H2,1H3,(H,15,16)/b14-4+
InChIKeyPYCNMIYDAZRYEL-LNKIKWGQSA-N
XLogP1.62
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane
CID 156872566
4-amino-3-methoxy-5-sulfanylbenzoic acid
CID 23091979
4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 142320411
methyl 4-amino-3-(cyclopropyliminomethyl)-5-(difluoromethoxy)benzoate
CID 169233884
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
CID 172747155
CID 172747155
3-formyl-5-methoxy-4-trimethylsilyloxybenzoic acid
CID 167740684
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474463
3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
CID 177120819

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?
The IUPAC name of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid (CID 169264781) is 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid.
What is the SMILES notation for 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?
The canonical SMILES for 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(/C=N/C(F)F)c1N.
What is the InChIKey of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?
The InChIKey is PYCNMIYDAZRYEL-LNKIKWGQSA-N. The full InChI is InChI=1S/C10H10F2N2O3/c1-17-7-3-5(9(15)16)2-6(8(7)13)4-14-10(11)12/h2-4,10H,13H2,1H3,(H,15,16)/b14-4+.
What are the key properties of 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid?
4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid has a molecular weight of 244.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid is sourced from PubChem (CID 169264781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).