3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid

C7H13F2NO3 — CID 82005662

IUPAC3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid
SMILESCCNC(COCC(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO3/c1-2-10-5(7(11)12)3-13-4-6(8)9/h5-6,10H,2-4H2,1H3,(H,11,12)
InChIKeyPNMTTZUDIJCPKL-UHFFFAOYSA-N
MW197.18 g/mol
LogP0.33
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid

3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid (PubChem CID 82005662) has the molecular formula C7H13F2NO3 and a molecular weight of 197.18 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid
PubChem CID82005662
Molecular FormulaC7H13F2NO3
Molecular Weight197.18 g/mol
Exact Mass197.09
IUPAC Name3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid
SMILESCCNC(COCC(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO3/c1-2-10-5(7(11)12)3-13-4-6(8)9/h5-6,10H,2-4H2,1H3,(H,11,12)
InChIKeyPNMTTZUDIJCPKL-UHFFFAOYSA-N
XLogP0.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid?
The IUPAC name of 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid (CID 82005662) is 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid?
The canonical SMILES for 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid is CCNC(COCC(F)F)C(=O)O.
What is the InChIKey of 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid?
The InChIKey is PNMTTZUDIJCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3/c1-2-10-5(7(11)12)3-13-4-6(8)9/h5-6,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid?
3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid has a molecular weight of 197.18 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-2-(ethylamino)propanoic acid is sourced from PubChem (CID 82005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).