2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate

C12H16FNO4 — CID 61314529

IUPAC2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCOCCO)cc1F
InChIInChI=1S/C12H16FNO4/c1-8-10(13)6-9(7-11(8)14)12(16)18-5-4-17-3-2-15/h6-7,15H,2-5,14H2,1H3
InChIKeyHXTWZEJEMNUCTD-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.88
Rot. Bonds6

About 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate

2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61314529) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61314529
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCOCCO)cc1F
InChIInChI=1S/C12H16FNO4/c1-8-10(13)6-9(7-11(8)14)12(16)18-5-4-17-3-2-15/h6-7,15H,2-5,14H2,1H3
InChIKeyHXTWZEJEMNUCTD-UHFFFAOYSA-N
XLogP0.88
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
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-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 116617277
2-(2-hydroxyethoxy)ethyl 4-amino-3-methylbenzoate
CID 61321259
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487126

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate (CID 61314529) is 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCCOCCO)cc1F.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is HXTWZEJEMNUCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-8-10(13)6-9(7-11(8)14)12(16)18-5-4-17-3-2-15/h6-7,15H,2-5,14H2,1H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate?
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 257.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61314529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).