2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid

C12H13F2NO3 — CID 119206164

IUPAC2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO3/c1-2-15(7-12(17)18)11(16)6-8-5-9(13)3-4-10(8)14/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyTXACWCDDUFQKSW-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.44
Rot. Bonds5

About 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid

2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid (PubChem CID 119206164) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid
PubChem CID119206164
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO3/c1-2-15(7-12(17)18)11(16)6-8-5-9(13)3-4-10(8)14/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyTXACWCDDUFQKSW-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid
CID 119171811
2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetic acid
CID 61011390
2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
2-[[2-(2,5-difluorophenyl)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211258
3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 119207310
2-[[2-(5-chloro-2-fluorophenyl)acetyl]-methylamino]acetic acid
CID 82484267
2-ethyl-1,4-difluorobenzene
CID 23202513
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]-propylamino]acetic acid
CID 61007679
2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
CID 54901024
2-(2-ethyl-4-fluoro-N-methylanilino)acetic acid
CID 145054676
2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid (CID 119206164) is 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid?
The InChIKey is TXACWCDDUFQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-2-15(7-12(17)18)11(16)6-8-5-9(13)3-4-10(8)14/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid?
2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid has a molecular weight of 257.24 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid is sourced from PubChem (CID 119206164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).