3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid

C8H8F3NO4 — CID 140985246

IUPAC3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=CCC(NC(=O)C(F)(F)F)CO1
InChIInChI=1S/C8H8F3NO4/c9-8(10,11)7(15)12-4-1-2-5(6(13)14)16-3-4/h2,4H,1,3H2,(H,12,15)(H,13,14)
InChIKeyUUDYWURAKOHCGQ-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.42
Rot. Bonds2

About 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid

3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 140985246) has the molecular formula C8H8F3NO4 and a molecular weight of 239.15 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID140985246
Molecular FormulaC8H8F3NO4
Molecular Weight239.15 g/mol
Exact Mass239.04
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESO=C(O)C1=CCC(NC(=O)C(F)(F)F)CO1
InChIInChI=1S/C8H8F3NO4/c9-8(10,11)7(15)12-4-1-2-5(6(13)14)16-3-4/h2,4H,1,3H2,(H,12,15)(H,13,14)
InChIKeyUUDYWURAKOHCGQ-UHFFFAOYSA-N
XLogP0.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 140985246) is 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=CCC(NC(=O)C(F)(F)F)CO1.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UUDYWURAKOHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO4/c9-8(10,11)7(15)12-4-1-2-5(6(13)14)16-3-4/h2,4H,1,3H2,(H,12,15)(H,13,14).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid?
3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 239.15 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 140985246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).