methyl 3-amino-2-fluorobenzoate

C8H8FNO2 — CID 46311080

IUPACmethyl 3-amino-2-fluorobenzoate
SMILESCOC(=O)c1cccc(N)c1F
InChIInChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
InChIKeyUOYDNSRSUSNCKS-UHFFFAOYSA-N
MW169.16 g/mol
LogP1.19
Rot. Bonds1

About methyl 3-amino-2-fluorobenzoate

methyl 3-amino-2-fluorobenzoate (PubChem CID 46311080) has the molecular formula C8H8FNO2 and a molecular weight of 169.16 g/mol. Its IUPAC name is methyl 3-amino-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-fluorobenzoate
PubChem CID46311080
Molecular FormulaC8H8FNO2
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Namemethyl 3-amino-2-fluorobenzoate
SMILESCOC(=O)c1cccc(N)c1F
InChIInChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
InChIKeyUOYDNSRSUSNCKS-UHFFFAOYSA-N
XLogP1.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-fluorobenzoate?
The IUPAC name of methyl 3-amino-2-fluorobenzoate (CID 46311080) is methyl 3-amino-2-fluorobenzoate.
What is the SMILES notation for methyl 3-amino-2-fluorobenzoate?
The canonical SMILES for methyl 3-amino-2-fluorobenzoate is COC(=O)c1cccc(N)c1F.
What is the InChIKey of methyl 3-amino-2-fluorobenzoate?
The InChIKey is UOYDNSRSUSNCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3.
What are the key properties of methyl 3-amino-2-fluorobenzoate?
methyl 3-amino-2-fluorobenzoate has a molecular weight of 169.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-fluorobenzoate is sourced from PubChem (CID 46311080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).