propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate

C12H12F3NO3 — CID 19171675

IUPACpropyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-2-6-19-10(17)8-4-3-5-9(7-8)16-11(18)12(13,14)15/h3-5,7H,2,6H2,1H3,(H,16,18)
InChIKeyNFHSJIGUINHJJS-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.75
Rot. Bonds4

About propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate

propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 19171675) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID19171675
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Namepropyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO3/c1-2-6-19-10(17)8-4-3-5-9(7-8)16-11(18)12(13,14)15/h3-5,7H,2,6H2,1H3,(H,16,18)
InChIKeyNFHSJIGUINHJJS-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 19171675) is propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate is CCCOC(=O)c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is NFHSJIGUINHJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-6-19-10(17)8-4-3-5-9(7-8)16-11(18)12(13,14)15/h3-5,7H,2,6H2,1H3,(H,16,18).
What are the key properties of propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate?
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 275.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 19171675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).