(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid

C7H10F3NO3 — CID 87382971

IUPAC(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
SMILESCCN(C(=O)C)[C@@](C(F)F)(C(=O)O)F
InChIInChI=1S/C7H10F3NO3/c1-3-11(4(2)12)7(10,5(8)9)6(13)14/h5H,3H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyJYPGSJUVTYUKDS-ZETCQYMHSA-N
MW213.15 g/mol
LogP0.80
Rot. Bonds4

About (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid

(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid (PubChem CID 87382971) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
PubChem CID87382971
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid
SMILESCCN(C(=O)C)[C@@](C(F)F)(C(=O)O)F
InChIInChI=1S/C7H10F3NO3/c1-3-11(4(2)12)7(10,5(8)9)6(13)14/h5H,3H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyJYPGSJUVTYUKDS-ZETCQYMHSA-N
XLogP0.80
TPSA57.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity246

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
The IUPAC name of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid (CID 87382971) is (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
The canonical SMILES for (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid is CCN(C(=O)C)[C@@](C(F)F)(C(=O)O)F.
What is the InChIKey of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
The InChIKey is JYPGSJUVTYUKDS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-3-11(4(2)12)7(10,5(8)9)6(13)14/h5H,3H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid?
(2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(ethyl)amino]-2,3,3-trifluoropropanoic acid is sourced from PubChem (CID 87382971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).