2-butoxyethyl 3-amino-4-fluorobenzoate

C13H18FNO3 — CID 61304263

IUPAC2-butoxyethyl 3-amino-4-fluorobenzoate
SMILESCCCCOCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H18FNO3/c1-2-3-6-17-7-8-18-13(16)10-4-5-11(14)12(15)9-10/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyZENXQLNAPULQFU-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.38
Rot. Bonds7

About 2-butoxyethyl 3-amino-4-fluorobenzoate

2-butoxyethyl 3-amino-4-fluorobenzoate (PubChem CID 61304263) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-butoxyethyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name2-butoxyethyl 3-amino-4-fluorobenzoate
PubChem CID61304263
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-butoxyethyl 3-amino-4-fluorobenzoate
SMILESCCCCOCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H18FNO3/c1-2-3-6-17-7-8-18-13(16)10-4-5-11(14)12(15)9-10/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyZENXQLNAPULQFU-UHFFFAOYSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
propyl 3-amino-4-fluorobenzoate
CID 60834719
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
2-butoxyethyl 3-acetamido-4-fluorobenzoate
CID 52736601
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
butyl 4-fluoro-3-methylbenzoate
CID 63297434
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
butyl 3-chloro-4-fluorobenzoate
CID 79020284
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-amino-4-fluorobenzoate?
The IUPAC name of 2-butoxyethyl 3-amino-4-fluorobenzoate (CID 61304263) is 2-butoxyethyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 2-butoxyethyl 3-amino-4-fluorobenzoate?
The canonical SMILES for 2-butoxyethyl 3-amino-4-fluorobenzoate is CCCCOCCOC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 2-butoxyethyl 3-amino-4-fluorobenzoate?
The InChIKey is ZENXQLNAPULQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-2-3-6-17-7-8-18-13(16)10-4-5-11(14)12(15)9-10/h4-5,9H,2-3,6-8,15H2,1H3.
What are the key properties of 2-butoxyethyl 3-amino-4-fluorobenzoate?
2-butoxyethyl 3-amino-4-fluorobenzoate has a molecular weight of 255.29 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61304263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).