2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid

C13H16FNO3 — CID 79277557

IUPAC2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCOc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C13H16FNO3/c1-2-7-15(10-13(16)17)8-9-18-12-5-3-11(14)4-6-12/h2-6H,1,7-10H2,(H,16,17)
InChIKeyZUPZOVPJBXTSCP-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.78
Rot. Bonds8

About 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid

2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid (PubChem CID 79277557) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
PubChem CID79277557
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCOc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C13H16FNO3/c1-2-7-15(10-13(16)17)8-9-18-12-5-3-11(14)4-6-12/h2-6H,1,7-10H2,(H,16,17)
InChIKeyZUPZOVPJBXTSCP-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276865
2-[2-(4-ethoxyphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276001
2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275482
2-[2-(4-fluorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258503
2-[3-(4-fluorophenoxy)propyl-prop-2-enylamino]ethanol
CID 115631794
1-[4-[2-[bis(prop-2-enyl)amino]ethoxy]phenyl]ethanone
CID 71386650
2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275496
2-[2-(2,5-dimethylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277521
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
2-[[2-(4-ethoxyphenoxy)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79269705
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275689
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid (CID 79277557) is 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid is C=CCN(CCOc1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid?
The InChIKey is ZUPZOVPJBXTSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-7-15(10-13(16)17)8-9-18-12-5-3-11(14)4-6-12/h2-6H,1,7-10H2,(H,16,17).
What are the key properties of 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid?
2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid has a molecular weight of 253.27 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).