2-acetamido-4,4,4-trifluorobutanoic acid

C6H8F3NO3 — CID 14132853

IUPAC2-acetamido-4,4,4-trifluorobutanoic acid
SMILESCC(=O)NC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-3(11)10-4(5(12)13)2-6(7,8)9/h4H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyBCCRZHTXNJUSFS-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.53
Rot. Bonds3

About 2-acetamido-4,4,4-trifluorobutanoic acid

2-acetamido-4,4,4-trifluorobutanoic acid (PubChem CID 14132853) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is 2-acetamido-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-acetamido-4,4,4-trifluorobutanoic acid
PubChem CID14132853
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name2-acetamido-4,4,4-trifluorobutanoic acid
SMILESCC(=O)NC(CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H8F3NO3/c1-3(11)10-4(5(12)13)2-6(7,8)9/h4H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyBCCRZHTXNJUSFS-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-acetamido-4,4,4-trifluorobutanoic acid (CID 14132853) is 2-acetamido-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-acetamido-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-acetamido-4,4,4-trifluorobutanoic acid is CC(=O)NC(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-4,4,4-trifluorobutanoic acid?
The InChIKey is BCCRZHTXNJUSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(11)10-4(5(12)13)2-6(7,8)9/h4H,2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-4,4,4-trifluorobutanoic acid?
2-acetamido-4,4,4-trifluorobutanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 14132853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).