2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid

C12H13F2NO4 — CID 82815436

IUPAC2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid
SMILESCc1ccc(F)c(C(=O)NCCOCC(=O)O)c1F
InChIInChI=1S/C12H13F2NO4/c1-7-2-3-8(13)10(11(7)14)12(18)15-4-5-19-6-9(16)17/h2-3H,4-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyROIJHXHMDGWHGX-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.10
Rot. Bonds6

About 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid

2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid (PubChem CID 82815436) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid
PubChem CID82815436
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid
SMILESCc1ccc(F)c(C(=O)NCCOCC(=O)O)c1F
InChIInChI=1S/C12H13F2NO4/c1-7-2-3-8(13)10(11(7)14)12(18)15-4-5-19-6-9(16)17/h2-3H,4-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyROIJHXHMDGWHGX-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.10
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

2,6-difluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-methylbenzamide
CID 82816311
2-[2-[(2,4-dimethylbenzoyl)amino]ethoxy]acetic acid
CID 79456990
2,6-difluoro-N-(3-iodopropyl)-3-methylbenzamide
CID 114503969
2-[2-[(4-fluorobenzoyl)amino]ethoxy]acetic acid
CID 79456610
N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide
CID 82818845
2-[2-[(2-hydroxy-5-methylbenzoyl)amino]ethoxy]acetic acid
CID 79456992
3-amino-2,6-difluoro-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 79773667
2-[2-[(2,3-difluorophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463827
2-[2-[[2-(2,5-dimethylphenyl)acetyl]amino]ethoxy]acetic acid
CID 79468988
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
CID 82814647
2-[2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]ethoxy]acetic acid
CID 79457991

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid (CID 82815436) is 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid is Cc1ccc(F)c(C(=O)NCCOCC(=O)O)c1F.
What is the InChIKey of 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid?
The InChIKey is ROIJHXHMDGWHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-7-2-3-8(13)10(11(7)14)12(18)15-4-5-19-6-9(16)17/h2-3H,4-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid?
2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid has a molecular weight of 273.24 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 82815436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).