ethyl 5-amino-2-(3-fluoropropoxy)benzoate

C12H16FNO3 — CID 106955925

IUPACethyl 5-amino-2-(3-fluoropropoxy)benzoate
SMILESCCOC(=O)c1cc(N)ccc1OCCCF
InChIInChI=1S/C12H16FNO3/c1-2-16-12(15)10-8-9(14)4-5-11(10)17-7-3-6-13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeySEJAEJHUHOAKGW-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.18
Rot. Bonds6

About ethyl 5-amino-2-(3-fluoropropoxy)benzoate

ethyl 5-amino-2-(3-fluoropropoxy)benzoate (PubChem CID 106955925) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-fluoropropoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-fluoropropoxy)benzoate
PubChem CID106955925
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl 5-amino-2-(3-fluoropropoxy)benzoate
SMILESCCOC(=O)c1cc(N)ccc1OCCCF
InChIInChI=1S/C12H16FNO3/c1-2-16-12(15)10-8-9(14)4-5-11(10)17-7-3-6-13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeySEJAEJHUHOAKGW-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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

ethyl 5-amino-2-(2-propoxyethoxy)benzoate
CID 55232457
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 5-amino-2-(2-cyclobutylethoxy)benzoate
CID 106203446
methyl 5-amino-2-heptoxybenzoate
CID 61306699
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 5-amino-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoate
CID 106955971
5-amino-2-butoxybenzamide
CID 61305277
5-amino-2-butoxybenzoate
CID 23167453
methyl 5-amino-2-(3-ethylsulfonylpropoxy)benzoate
CID 106955849
3-(3-fluoropropoxy)-4-methylaniline
CID 81107122
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-fluoropropoxy)benzoate?
The IUPAC name of ethyl 5-amino-2-(3-fluoropropoxy)benzoate (CID 106955925) is ethyl 5-amino-2-(3-fluoropropoxy)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(3-fluoropropoxy)benzoate?
The canonical SMILES for ethyl 5-amino-2-(3-fluoropropoxy)benzoate is CCOC(=O)c1cc(N)ccc1OCCCF.
What is the InChIKey of ethyl 5-amino-2-(3-fluoropropoxy)benzoate?
The InChIKey is SEJAEJHUHOAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-16-12(15)10-8-9(14)4-5-11(10)17-7-3-6-13/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of ethyl 5-amino-2-(3-fluoropropoxy)benzoate?
ethyl 5-amino-2-(3-fluoropropoxy)benzoate has a molecular weight of 241.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(3-fluoropropoxy)benzoate is sourced from PubChem (CID 106955925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).