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

C9H14F3NO3 — CID 22089109

IUPAC3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(2)7(14)16-5-3-4-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyCMQKTRICYUQKPX-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.25
Rot. Bonds5

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

3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate (PubChem CID 22089109) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate
PubChem CID22089109
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(2)7(14)16-5-3-4-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyCMQKTRICYUQKPX-UHFFFAOYSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate (CID 22089109) is 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate is CC(C)C(=O)OCCCNC(=O)C(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate?
The InChIKey is CMQKTRICYUQKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(2)7(14)16-5-3-4-13-8(15)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate?
3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate has a molecular weight of 241.21 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroacetyl)amino]propyl 2-methylpropanoate is sourced from PubChem (CID 22089109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).