[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate

C11H9F4NO3 — CID 87890765

IUPAC[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H9F4NO3/c1-2-9(17)19-16-10(18)7-5-6(11(13,14)15)3-4-8(7)12/h3-5H,2H2,1H3,(H,16,18)
InChIKeyKMAUBVSLLGXQPS-UHFFFAOYSA-N
MW279.19 g/mol
LogP2.44
Rot. Bonds2

About [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate

[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate (PubChem CID 87890765) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate.

Molecular Properties

Compound Name[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate
PubChem CID87890765
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate
SMILESCCC(=O)ONC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H9F4NO3/c1-2-9(17)19-16-10(18)7-5-6(11(13,14)15)3-4-8(7)12/h3-5H,2H2,1H3,(H,16,18)
InChIKeyKMAUBVSLLGXQPS-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.44
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 [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate?
The IUPAC name of [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate (CID 87890765) is [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate.
What is the SMILES notation for [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate?
The canonical SMILES for [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate is CCC(=O)ONC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate?
The InChIKey is KMAUBVSLLGXQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO3/c1-2-9(17)19-16-10(18)7-5-6(11(13,14)15)3-4-8(7)12/h3-5H,2H2,1H3,(H,16,18).
What are the key properties of [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate?
[[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate has a molecular weight of 279.19 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-fluoro-5-(trifluoromethyl)benzoyl]amino] propanoate is sourced from PubChem (CID 87890765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).