[2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate

C9H11F6NO3 — CID 71408892

IUPAC[2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate
SMILESCC(CCNC(=O)C(F)(F)F)COC(=O)C(F)(F)F
InChIInChI=1S/C9H11F6NO3/c1-5(4-19-7(18)9(13,14)15)2-3-16-6(17)8(10,11)12/h5H,2-4H2,1H3,(H,16,17)
InChIKeyGPDUXRPRZOJWBJ-UHFFFAOYSA-N
MW295.18 g/mol
LogP1.80
Rot. Bonds5

About [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate

[2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate (PubChem CID 71408892) has the molecular formula C9H11F6NO3 and a molecular weight of 295.18 g/mol. Its IUPAC name is [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate
PubChem CID71408892
Molecular FormulaC9H11F6NO3
Molecular Weight295.18 g/mol
Exact Mass295.06
IUPAC Name[2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate
SMILESCC(CCNC(=O)C(F)(F)F)COC(=O)C(F)(F)F
InChIInChI=1S/C9H11F6NO3/c1-5(4-19-7(18)9(13,14)15)2-3-16-6(17)8(10,11)12/h5H,2-4H2,1H3,(H,16,17)
InChIKeyGPDUXRPRZOJWBJ-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate (CID 71408892) is [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate is CC(CCNC(=O)C(F)(F)F)COC(=O)C(F)(F)F.
What is the InChIKey of [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate?
The InChIKey is GPDUXRPRZOJWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO3/c1-5(4-19-7(18)9(13,14)15)2-3-16-6(17)8(10,11)12/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate?
[2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate has a molecular weight of 295.18 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71408892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).