butyl 2-amino-3-fluorobenzoate

C11H14FNO2 — CID 80502132

IUPACbutyl 2-amino-3-fluorobenzoate
SMILESCCCCOC(=O)c1cccc(F)c1N
InChIInChI=1S/C11H14FNO2/c1-2-3-7-15-11(14)8-5-4-6-9(12)10(8)13/h4-6H,2-3,7,13H2,1H3
InChIKeyHPSYPIZDUIJKRH-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.36
Rot. Bonds4

About butyl 2-amino-3-fluorobenzoate

butyl 2-amino-3-fluorobenzoate (PubChem CID 80502132) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is butyl 2-amino-3-fluorobenzoate.

Molecular Properties

Compound Namebutyl 2-amino-3-fluorobenzoate
PubChem CID80502132
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Namebutyl 2-amino-3-fluorobenzoate
SMILESCCCCOC(=O)c1cccc(F)c1N
InChIInChI=1S/C11H14FNO2/c1-2-3-7-15-11(14)8-5-4-6-9(12)10(8)13/h4-6H,2-3,7,13H2,1H3
InChIKeyHPSYPIZDUIJKRH-UHFFFAOYSA-N
XLogP2.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
dibutyl benzene-1,2-dicarboxylate
CID 69108201
tridecyl 2-fluorobenzoate
CID 579690
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
nonyl 2-amino-3-chlorobenzoate
CID 115547766
3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-3-fluorobenzoate?
The IUPAC name of butyl 2-amino-3-fluorobenzoate (CID 80502132) is butyl 2-amino-3-fluorobenzoate.
What is the SMILES notation for butyl 2-amino-3-fluorobenzoate?
The canonical SMILES for butyl 2-amino-3-fluorobenzoate is CCCCOC(=O)c1cccc(F)c1N.
What is the InChIKey of butyl 2-amino-3-fluorobenzoate?
The InChIKey is HPSYPIZDUIJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-2-3-7-15-11(14)8-5-4-6-9(12)10(8)13/h4-6H,2-3,7,13H2,1H3.
What are the key properties of butyl 2-amino-3-fluorobenzoate?
butyl 2-amino-3-fluorobenzoate has a molecular weight of 211.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-3-fluorobenzoate is sourced from PubChem (CID 80502132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).