(2S)-2-acetamido-3,3,3-trifluoropropanoic acid

C5H6F3NO3 — CID 167726951

IUPAC(2S)-2-acetamido-3,3,3-trifluoropropanoic acid
SMILESCC(=O)N[C@@H](C(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F3NO3/c1-2(10)9-3(4(11)12)5(6,7)8/h3H,1H3,(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyHZNQFCSJODUIPS-VKHMYHEASA-N
MW185.10 g/mol
LogP0.14
Rot. Bonds2

About (2S)-2-acetamido-3,3,3-trifluoropropanoic acid

(2S)-2-acetamido-3,3,3-trifluoropropanoic acid (PubChem CID 167726951) has the molecular formula C5H6F3NO3 and a molecular weight of 185.10 g/mol. Its IUPAC name is (2S)-2-acetamido-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3,3,3-trifluoropropanoic acid
PubChem CID167726951
Molecular FormulaC5H6F3NO3
Molecular Weight185.10 g/mol
Exact Mass185.03
IUPAC Name(2S)-2-acetamido-3,3,3-trifluoropropanoic acid
SMILESCC(=O)N[C@@H](C(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F3NO3/c1-2(10)9-3(4(11)12)5(6,7)8/h3H,1H3,(H,9,10)(H,11,12)/t3-/m0/s1
InChIKeyHZNQFCSJODUIPS-VKHMYHEASA-N
XLogP0.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.10
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3,3,3-trifluoropropanoic acid?
The IUPAC name of (2S)-2-acetamido-3,3,3-trifluoropropanoic acid (CID 167726951) is (2S)-2-acetamido-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3,3,3-trifluoropropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3,3,3-trifluoropropanoic acid is CC(=O)N[C@@H](C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-3,3,3-trifluoropropanoic acid?
The InChIKey is HZNQFCSJODUIPS-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6F3NO3/c1-2(10)9-3(4(11)12)5(6,7)8/h3H,1H3,(H,9,10)(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-acetamido-3,3,3-trifluoropropanoic acid?
(2S)-2-acetamido-3,3,3-trifluoropropanoic acid has a molecular weight of 185.10 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 167726951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).