Methyl 3-amino-4-fluoro-5-methoxybenzoate

C9H10FNO3 — CID 84668670

IUPACmethyl 3-amino-4-fluoro-5-methoxybenzoate
SMILESCOC1=CC(=CC(=C1F)N)C(=O)OC
InChIInChI=1S/C9H10FNO3/c1-13-7-4-5(9(12)14-2)3-6(11)8(7)10/h3-4H,11H2,1-2H3
InChIKeyYBYOHFPZJFQPPO-UHFFFAOYSA-N
MW199.18 g/mol
LogP1.20
Rot. Bonds3

About Methyl 3-amino-4-fluoro-5-methoxybenzoate

Methyl 3-amino-4-fluoro-5-methoxybenzoate (PubChem CID 84668670) has the molecular formula C9H10FNO3 and a molecular weight of 199.18 g/mol. Its IUPAC name is methyl 3-amino-4-fluoro-5-methoxybenzoate.

Molecular Properties

Compound NameMethyl 3-amino-4-fluoro-5-methoxybenzoate
PubChem CID84668670
Molecular FormulaC9H10FNO3
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Namemethyl 3-amino-4-fluoro-5-methoxybenzoate
SMILESCOC1=CC(=CC(=C1F)N)C(=O)OC
InChIInChI=1S/C9H10FNO3/c1-13-7-4-5(9(12)14-2)3-6(11)8(7)10/h3-4H,11H2,1-2H3
InChIKeyYBYOHFPZJFQPPO-UHFFFAOYSA-N
XLogP1.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity212

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-5-hydroxybenzoic acid
CID 127115
Methyl 4-amino-3-methoxybenzoate
CID 602411
Methyl 3-amino-5-hydroxybenzoate
CID 12438277
3-Amino-5-hydroxybenzoate
CID 54691709
3-Methoxy-5-nitrobenzoic acid
CID 5300212
Methyl 2-amino-5-methoxybenzoate
CID 13052275
3-Amino-5-hydroxybenzoic acid hydrochloride
CID 24229779
Methyl 2-amino-5-(trifluoromethoxy)benzoate
CID 18669299
3-Amino-5-methoxybenzoic acid
CID 13874409
5-Amino-2,3-dimethoxybenzoic acid
CID 15080676
tert-Butyl 3-amino-5-methoxybenzoate
CID 23137481
2-Amino-4-fluoro-5-methoxybenzoic acid
CID 23366717

Frequently Asked Questions

What is the IUPAC name of Methyl 3-amino-4-fluoro-5-methoxybenzoate?
The IUPAC name of Methyl 3-amino-4-fluoro-5-methoxybenzoate (CID 84668670) is methyl 3-amino-4-fluoro-5-methoxybenzoate.
What is the SMILES notation for Methyl 3-amino-4-fluoro-5-methoxybenzoate?
The canonical SMILES for Methyl 3-amino-4-fluoro-5-methoxybenzoate is COC1=CC(=CC(=C1F)N)C(=O)OC.
What is the InChIKey of Methyl 3-amino-4-fluoro-5-methoxybenzoate?
The InChIKey is YBYOHFPZJFQPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3/c1-13-7-4-5(9(12)14-2)3-6(11)8(7)10/h3-4H,11H2,1-2H3.
What are the key properties of Methyl 3-amino-4-fluoro-5-methoxybenzoate?
Methyl 3-amino-4-fluoro-5-methoxybenzoate has a molecular weight of 199.18 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-amino-4-fluoro-5-methoxybenzoate is sourced from PubChem (CID 84668670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).