ethyl 4-(2-amino-4-fluorophenoxy)butanoate

C12H16FNO3 — CID 19742044

IUPACethyl 4-(2-amino-4-fluorophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(F)cc1N
InChIInChI=1S/C12H16FNO3/c1-2-16-12(15)4-3-7-17-11-6-5-9(13)8-10(11)14/h5-6,8H,2-4,7,14H2,1H3
InChIKeyBKOXZEVDAYGUQV-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.13
Rot. Bonds6

About ethyl 4-(2-amino-4-fluorophenoxy)butanoate

ethyl 4-(2-amino-4-fluorophenoxy)butanoate (PubChem CID 19742044) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-fluorophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-fluorophenoxy)butanoate
PubChem CID19742044
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Nameethyl 4-(2-amino-4-fluorophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(F)cc1N
InChIInChI=1S/C12H16FNO3/c1-2-16-12(15)4-3-7-17-11-6-5-9(13)8-10(11)14/h5-6,8H,2-4,7,14H2,1H3
InChIKeyBKOXZEVDAYGUQV-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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 3-(2,5-difluorophenoxy)propanoate
CID 63268646
4-(2-amino-4-fluorophenoxy)butan-1-ol
CID 62369836
5-fluoro-2-(4-methoxybutoxy)aniline
CID 104646776
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
CID 107498507
ethyl 4-[(2-amino-3-pyridinyl)oxy]butanoate
CID 18796228
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
6-(4-fluoro-2-methylphenoxy)hexan-3-one
CID 106802146
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl 6-(2-fluoro-5-methylphenoxy)hexanoate
CID 64855551

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-fluorophenoxy)butanoate?
The IUPAC name of ethyl 4-(2-amino-4-fluorophenoxy)butanoate (CID 19742044) is ethyl 4-(2-amino-4-fluorophenoxy)butanoate.
What is the SMILES notation for ethyl 4-(2-amino-4-fluorophenoxy)butanoate?
The canonical SMILES for ethyl 4-(2-amino-4-fluorophenoxy)butanoate is CCOC(=O)CCCOc1ccc(F)cc1N.
What is the InChIKey of ethyl 4-(2-amino-4-fluorophenoxy)butanoate?
The InChIKey is BKOXZEVDAYGUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-16-12(15)4-3-7-17-11-6-5-9(13)8-10(11)14/h5-6,8H,2-4,7,14H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-fluorophenoxy)butanoate?
ethyl 4-(2-amino-4-fluorophenoxy)butanoate has a molecular weight of 241.26 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-fluorophenoxy)butanoate is sourced from PubChem (CID 19742044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).