methyl 4-amino-3-(difluoromethoxy)benzoate

C9H9F2NO3 — CID 43380209

IUPACmethyl 4-amino-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(N)c(OC(F)F)c1
InChIInChI=1S/C9H9F2NO3/c1-14-8(13)5-2-3-6(12)7(4-5)15-9(10)11/h2-4,9H,12H2,1H3
InChIKeyQHNAKUPIZUEQKK-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.66
Rot. Bonds3

About methyl 4-amino-3-(difluoromethoxy)benzoate

methyl 4-amino-3-(difluoromethoxy)benzoate (PubChem CID 43380209) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is methyl 4-amino-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(difluoromethoxy)benzoate
PubChem CID43380209
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Namemethyl 4-amino-3-(difluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(N)c(OC(F)F)c1
InChIInChI=1S/C9H9F2NO3/c1-14-8(13)5-2-3-6(12)7(4-5)15-9(10)11/h2-4,9H,12H2,1H3
InChIKeyQHNAKUPIZUEQKK-UHFFFAOYSA-N
XLogP1.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 4-(difluoromethoxy)-3-(trifluoromethoxy)benzoate
CID 170997887
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 4-amino-3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoate
CID 43380135
methyl 4-amino-3-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxybenzoate
CID 43380125
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
[4-amino-3-(difluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627616
methyl 3-(difluoromethoxy)-4-(3-oxopropyl)benzoate
CID 134649793
methyl 5-[[4-(difluoromethoxy)-3-methoxybenzoyl]oxymethyl]furan-2-carboxylate
CID 2606973
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(difluoromethoxy)benzoate?
The IUPAC name of methyl 4-amino-3-(difluoromethoxy)benzoate (CID 43380209) is methyl 4-amino-3-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-amino-3-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 4-amino-3-(difluoromethoxy)benzoate is COC(=O)c1ccc(N)c(OC(F)F)c1.
What is the InChIKey of methyl 4-amino-3-(difluoromethoxy)benzoate?
The InChIKey is QHNAKUPIZUEQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-14-8(13)5-2-3-6(12)7(4-5)15-9(10)11/h2-4,9H,12H2,1H3.
What are the key properties of methyl 4-amino-3-(difluoromethoxy)benzoate?
methyl 4-amino-3-(difluoromethoxy)benzoate has a molecular weight of 217.17 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 43380209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).