2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid

C9H13F2NO3 — CID 122107474

IUPAC2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)C1(C)CC1(F)F
InChIInChI=1S/C9H13F2NO3/c1-3-12(4-6(13)14)7(15)8(2)5-9(8,10)11/h3-5H2,1-2H3,(H,13,14)
InChIKeyZNFCGERUAHKRMW-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.96
Rot. Bonds4

About 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid

2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid (PubChem CID 122107474) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid
PubChem CID122107474
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)C1(C)CC1(F)F
InChIInChI=1S/C9H13F2NO3/c1-3-12(4-6(13)14)7(15)8(2)5-9(8,10)11/h3-5H2,1-2H3,(H,13,14)
InChIKeyZNFCGERUAHKRMW-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid (CID 122107474) is 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)C1(C)CC1(F)F.
What is the InChIKey of 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid?
The InChIKey is ZNFCGERUAHKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-3-12(4-6(13)14)7(15)8(2)5-9(8,10)11/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid?
2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid has a molecular weight of 221.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1-methylcyclopropanecarbonyl)-ethylamino]acetic acid is sourced from PubChem (CID 122107474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).