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

C7H7F6NO3 — CID 580997

IUPAC3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate
SMILESO=C(NCCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO3/c8-6(9,10)4(15)14-2-1-3-17-5(16)7(11,12)13/h1-3H2,(H,14,15)
InChIKeyKMHISLALRBUFCH-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.16
Rot. Bonds4

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

3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate (PubChem CID 580997) has the molecular formula C7H7F6NO3 and a molecular weight of 267.12 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate
PubChem CID580997
Molecular FormulaC7H7F6NO3
Molecular Weight267.12 g/mol
Exact Mass267.03
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate
SMILESO=C(NCCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO3/c8-6(9,10)4(15)14-2-1-3-17-5(16)7(11,12)13/h1-3H2,(H,14,15)
InChIKeyKMHISLALRBUFCH-UHFFFAOYSA-N
XLogP1.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate (CID 580997) is 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate is O=C(NCCCOC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate?
The InChIKey is KMHISLALRBUFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6NO3/c8-6(9,10)4(15)14-2-1-3-17-5(16)7(11,12)13/h1-3H2,(H,14,15).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate?
3-[(2,2,2-trifluoroacetyl)amino]propyl 2,2,2-trifluoroacetate has a molecular weight of 267.12 g/mol, XLogP of 1.16, 4 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 2,2,2-trifluoroacetate is sourced from PubChem (CID 580997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).