2-propoxyethyl 4-amino-2-fluorobenzoate

C12H16FNO3 — CID 55231855

IUPAC2-propoxyethyl 4-amino-2-fluorobenzoate
SMILESCCCOCCOC(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H16FNO3/c1-2-5-16-6-7-17-12(15)10-4-3-9(14)8-11(10)13/h3-4,8H,2,5-7,14H2,1H3
InChIKeyPWUNYLXAHCAJBA-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.99
Rot. Bonds6

About 2-propoxyethyl 4-amino-2-fluorobenzoate

2-propoxyethyl 4-amino-2-fluorobenzoate (PubChem CID 55231855) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-propoxyethyl 4-amino-2-fluorobenzoate.

Molecular Properties

Compound Name2-propoxyethyl 4-amino-2-fluorobenzoate
PubChem CID55231855
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-propoxyethyl 4-amino-2-fluorobenzoate
SMILESCCCOCCOC(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H16FNO3/c1-2-5-16-6-7-17-12(15)10-4-3-9(14)8-11(10)13/h3-4,8H,2,5-7,14H2,1H3
InChIKeyPWUNYLXAHCAJBA-UHFFFAOYSA-N
XLogP1.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.99
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-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
nonyl 4-amino-2-fluorobenzoate
CID 63450769
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664
3-ethylsulfanylpropyl 4-amino-2-fluorobenzoate
CID 113337903
ethyl 5-amino-2-(2-propoxyethoxy)benzoate
CID 55232457
2-(4-amino-2-fluorobenzoyl)oxypentanoic acid
CID 83048771
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
2-propoxyethyl 5-amino-1H-indole-2-carboxylate
CID 107363371
carbamoyl 4-amino-2-fluorobenzoate
CID 88539668

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 4-amino-2-fluorobenzoate?
The IUPAC name of 2-propoxyethyl 4-amino-2-fluorobenzoate (CID 55231855) is 2-propoxyethyl 4-amino-2-fluorobenzoate.
What is the SMILES notation for 2-propoxyethyl 4-amino-2-fluorobenzoate?
The canonical SMILES for 2-propoxyethyl 4-amino-2-fluorobenzoate is CCCOCCOC(=O)c1ccc(N)cc1F.
What is the InChIKey of 2-propoxyethyl 4-amino-2-fluorobenzoate?
The InChIKey is PWUNYLXAHCAJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-5-16-6-7-17-12(15)10-4-3-9(14)8-11(10)13/h3-4,8H,2,5-7,14H2,1H3.
What are the key properties of 2-propoxyethyl 4-amino-2-fluorobenzoate?
2-propoxyethyl 4-amino-2-fluorobenzoate has a molecular weight of 241.26 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 4-amino-2-fluorobenzoate is sourced from PubChem (CID 55231855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).