2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid

C13H13BrFNO4 — CID 60825836

IUPAC2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)COc1ccc(F)cc1Br)C1CC1
InChIInChI=1S/C13H13BrFNO4/c14-10-5-8(15)1-4-11(10)20-7-12(17)16(6-13(18)19)9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,18,19)
InChIKeyHAFXETADNDKEGQ-UHFFFAOYSA-N
MW346.15 g/mol
LogP2.04
Rot. Bonds6

About 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid

2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid (PubChem CID 60825836) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid
PubChem CID60825836
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)COc1ccc(F)cc1Br)C1CC1
InChIInChI=1S/C13H13BrFNO4/c14-10-5-8(15)1-4-11(10)20-7-12(17)16(6-13(18)19)9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,18,19)
InChIKeyHAFXETADNDKEGQ-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]propanoic acid
CID 60845240
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764
2-[cyclopropyl-[2-(4-fluorophenoxy)acetyl]amino]acetic acid
CID 54945921
2-(2-bromo-4-fluorophenoxy)-N-cyclohexyl-N-methylacetamide
CID 112786473
3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 60845588
2-[(2-bromo-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978668
2-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]acetic acid
CID 60825521
2-(2-bromo-4-fluorophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60653739
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
CID 113281438
N-cyclopropyl-2-(2,4-difluorophenoxy)-N-(2-hydroxyethyl)acetamide
CID 43577200
2-[[2-(2-carbamoylphenoxy)acetyl]-cyclopropylamino]acetic acid
CID 60827374
N-[(3-bromophenyl)methyl]-N-cyclopropyl-2-(2,4-difluorophenoxy)acetamide
CID 55596434

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid (CID 60825836) is 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid is O=C(O)CN(C(=O)COc1ccc(F)cc1Br)C1CC1.
What is the InChIKey of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid?
The InChIKey is HAFXETADNDKEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c14-10-5-8(15)1-4-11(10)20-7-12(17)16(6-13(18)19)9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,18,19).
What are the key properties of 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid?
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid has a molecular weight of 346.15 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 60825836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).