methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate

C9H9F2NO3 — CID 166556203

IUPACmethyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
SMILESCOC(=O)c1cc(N)c(O)c(C(F)F)c1
InChIInChI=1S/C9H9F2NO3/c1-15-9(14)4-2-5(8(10)11)7(13)6(12)3-4/h2-3,8,13H,12H2,1H3
InChIKeyAOAGDNKIRZKJJI-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.70
Rot. Bonds2

About methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate

methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate (PubChem CID 166556203) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
PubChem CID166556203
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Namemethyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate
SMILESCOC(=O)c1cc(N)c(O)c(C(F)F)c1
InChIInChI=1S/C9H9F2NO3/c1-15-9(14)4-2-5(8(10)11)7(13)6(12)3-4/h2-3,8,13H,12H2,1H3
InChIKeyAOAGDNKIRZKJJI-UHFFFAOYSA-N
XLogP1.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-6-(difluoromethyl)pyridine-3-carboxylate
CID 130094865
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
methyl 4-[(3-amino-5-fluoro-2-hydroxyphenyl)-hydroxymethyl]benzoate
CID 70554655
methyl 4-amino-6-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130104973
methyl 4-cyano-3-(difluoromethyl)-5-methoxybenzoate
CID 134646931
methyl 3-amino-4-fluoro-5-(trifluoromethyl)benzoate
CID 131459636
methyl 5-(difluoromethyl)-3-hydroxy-2-methoxypyridine-4-carboxylate
CID 133103370
methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate
CID 59164445
methyl 2,6-diamino-4-(difluoromethyl)pyridine-3-carboxylate
CID 134669150
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
methyl 3-amino-5-methoxy-4-(methylamino)benzoate
CID 129205768

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate?
The IUPAC name of methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate (CID 166556203) is methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate?
The canonical SMILES for methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate is COC(=O)c1cc(N)c(O)c(C(F)F)c1.
What is the InChIKey of methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate?
The InChIKey is AOAGDNKIRZKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-15-9(14)4-2-5(8(10)11)7(13)6(12)3-4/h2-3,8,13H,12H2,1H3.
What are the key properties of methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate?
methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate has a molecular weight of 217.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(difluoromethyl)-4-hydroxybenzoate is sourced from PubChem (CID 166556203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).