3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate

C13H18FNO4 — CID 103403556

IUPAC3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
SMILESCOCCOCCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H18FNO4/c1-17-7-8-18-5-2-6-19-13(16)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8,15H2,1H3
InChIKeyQQMMWZINWVKSDT-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.62
Rot. Bonds8

About 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate

3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate (PubChem CID 103403556) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
PubChem CID103403556
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
SMILESCOCCOCCCOC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H18FNO4/c1-17-7-8-18-5-2-6-19-13(16)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8,15H2,1H3
InChIKeyQQMMWZINWVKSDT-UHFFFAOYSA-N
XLogP1.62
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
CID 103403309
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
propyl 3-amino-4-fluorobenzoate
CID 60834719
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
3-(2-methoxyethoxy)propyl 2-fluoropyridine-4-carboxylate
CID 103407266
2-methoxyethyl 4-amino-3-fluorobenzoate
CID 62681168
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
(5-cyano-5-methylhexyl) 3-amino-4-fluorobenzoate
CID 106713706
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate?
The IUPAC name of 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate (CID 103403556) is 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate?
The canonical SMILES for 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate is COCCOCCCOC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate?
The InChIKey is QQMMWZINWVKSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-17-7-8-18-5-2-6-19-13(16)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate?
3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate has a molecular weight of 271.29 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 103403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).