2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid

C11H13F2NO3 — CID 112518457

IUPAC2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
SMILESCOc1cc(F)c(CCNCC(=O)O)cc1F
InChIInChI=1S/C11H13F2NO3/c1-17-10-5-8(12)7(4-9(10)13)2-3-14-6-11(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyNQQMZBQJXSWLPJ-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.19
Rot. Bonds6

About 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid

2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid (PubChem CID 112518457) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
PubChem CID112518457
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
SMILESCOc1cc(F)c(CCNCC(=O)O)cc1F
InChIInChI=1S/C11H13F2NO3/c1-17-10-5-8(12)7(4-9(10)13)2-3-14-6-11(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16)
InChIKeyNQQMZBQJXSWLPJ-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-difluoro-4-methoxyphenyl)ethylcarbamic acid
CID 115171185
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde
CID 115223282
1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
CID 115192963
2-[2-(2,5-dimethoxy-3,4-dimethylphenyl)ethylamino]acetic acid
CID 115218097
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
3-(2,5-difluoro-4-methoxyphenyl)propanehydrazide
CID 116843529
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163429
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 115219467
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]acetic acid
CID 112518242
1-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168702
2-(2,5-difluoro-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847504
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 115129623

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid?
The IUPAC name of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid (CID 112518457) is 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid.
What is the SMILES notation for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid?
The canonical SMILES for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid is COc1cc(F)c(CCNCC(=O)O)cc1F.
What is the InChIKey of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid?
The InChIKey is NQQMZBQJXSWLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-17-10-5-8(12)7(4-9(10)13)2-3-14-6-11(15)16/h4-5,14H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid?
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid has a molecular weight of 245.22 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid is sourced from PubChem (CID 112518457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).