benzamido 3,3,3-trifluoropropanoate

C10H8F3NO3 — CID 57291883

IUPACbenzamido 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)ONC(=O)c1ccccc1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)6-8(15)17-14-9(16)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,16)
InChIKeyBNPZLWGRXNDNMA-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.83
Rot. Bonds2

About benzamido 3,3,3-trifluoropropanoate

benzamido 3,3,3-trifluoropropanoate (PubChem CID 57291883) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is benzamido 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namebenzamido 3,3,3-trifluoropropanoate
PubChem CID57291883
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Namebenzamido 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)ONC(=O)c1ccccc1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)6-8(15)17-14-9(16)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,16)
InChIKeyBNPZLWGRXNDNMA-UHFFFAOYSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzamido 3,3,3-trifluoropropanoate?
The IUPAC name of benzamido 3,3,3-trifluoropropanoate (CID 57291883) is benzamido 3,3,3-trifluoropropanoate.
What is the SMILES notation for benzamido 3,3,3-trifluoropropanoate?
The canonical SMILES for benzamido 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)ONC(=O)c1ccccc1.
What is the InChIKey of benzamido 3,3,3-trifluoropropanoate?
The InChIKey is BNPZLWGRXNDNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)6-8(15)17-14-9(16)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,16).
What are the key properties of benzamido 3,3,3-trifluoropropanoate?
benzamido 3,3,3-trifluoropropanoate has a molecular weight of 247.17 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido 3,3,3-trifluoropropanoate is sourced from PubChem (CID 57291883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).