ethyl 3-amino-2-fluorobenzoate

C9H10FNO2 — CID 46311258

IUPACethyl 3-amino-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(N)c1F
InChIInChI=1S/C9H10FNO2/c1-2-13-9(12)6-4-3-5-7(11)8(6)10/h3-5H,2,11H2,1H3
InChIKeyVYXXXMWMWZGHDK-UHFFFAOYSA-N
MW183.18 g/mol
LogP1.58
Rot. Bonds2

About ethyl 3-amino-2-fluorobenzoate

ethyl 3-amino-2-fluorobenzoate (PubChem CID 46311258) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is ethyl 3-amino-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-fluorobenzoate
PubChem CID46311258
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Nameethyl 3-amino-2-fluorobenzoate
SMILESCCOC(=O)c1cccc(N)c1F
InChIInChI=1S/C9H10FNO2/c1-2-13-9(12)6-4-3-5-7(11)8(6)10/h3-5H,2,11H2,1H3
InChIKeyVYXXXMWMWZGHDK-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
3-(1-ethoxyethenyl)-2-fluoroaniline
CID 165464592
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
cyanomethyl 3-amino-2-fluorobenzoate
CID 130591263
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
(3-ethoxycarbonyl-2-fluorophenoxy)boronic acid
CID 150485797
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
ethyl 3-(6-amino-2-pyridinyl)-2-fluorobenzoate
CID 140766864
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
ethyl 3-amino-2-(2,5-dimethylphenyl)sulfanylbenzoate
CID 115935926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-fluorobenzoate?
The IUPAC name of ethyl 3-amino-2-fluorobenzoate (CID 46311258) is ethyl 3-amino-2-fluorobenzoate.
What is the SMILES notation for ethyl 3-amino-2-fluorobenzoate?
The canonical SMILES for ethyl 3-amino-2-fluorobenzoate is CCOC(=O)c1cccc(N)c1F.
What is the InChIKey of ethyl 3-amino-2-fluorobenzoate?
The InChIKey is VYXXXMWMWZGHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-2-13-9(12)6-4-3-5-7(11)8(6)10/h3-5H,2,11H2,1H3.
What are the key properties of ethyl 3-amino-2-fluorobenzoate?
ethyl 3-amino-2-fluorobenzoate has a molecular weight of 183.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-fluorobenzoate is sourced from PubChem (CID 46311258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).