2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid

C13H13F2NO4 — CID 122107685

IUPAC2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid
SMILESCC1(C(=O)Nc2cccc(OCC(=O)O)c2)CC1(F)F
InChIInChI=1S/C13H13F2NO4/c1-12(7-13(12,14)15)11(19)16-8-3-2-4-9(5-8)20-6-10(17)18/h2-5H,6-7H2,1H3,(H,16,19)(H,17,18)
InChIKeySIIOOAVQSPSGGI-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.13
Rot. Bonds5

About 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid

2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid (PubChem CID 122107685) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid
PubChem CID122107685
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid
SMILESCC1(C(=O)Nc2cccc(OCC(=O)O)c2)CC1(F)F
InChIInChI=1S/C13H13F2NO4/c1-12(7-13(12,14)15)11(19)16-8-3-2-4-9(5-8)20-6-10(17)18/h2-5H,6-7H2,1H3,(H,16,19)(H,17,18)
InChIKeySIIOOAVQSPSGGI-UHFFFAOYSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(1-aminocyclobutanecarbonyl)amino]phenoxy]acetic acid
CID 81169639
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]phenoxy]acetic acid
CID 119224830
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
2-[3-[(4-cyanooxane-4-carbonyl)amino]phenoxy]acetic acid
CID 119224839
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487
2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
CID 62678206
2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid
CID 120523516
2-[3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenoxy]acetic acid
CID 61199513
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid (CID 122107685) is 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid is CC1(C(=O)Nc2cccc(OCC(=O)O)c2)CC1(F)F.
What is the InChIKey of 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid?
The InChIKey is SIIOOAVQSPSGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-12(7-13(12,14)15)11(19)16-8-3-2-4-9(5-8)20-6-10(17)18/h2-5H,6-7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid?
2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid has a molecular weight of 285.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 122107685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).