bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)

C16H32F6N2O4 — CID 173108112

IUPACbis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC.CCN(CC)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C6H15N.2C2HF3O2/c2*1-4-7(5-2)6-3;2*3-2(4,5)1(6)7/h2*4-6H2,1-3H3;2*(H,6,7)
InChIKeyQTIRTFQVJRYNKS-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.96
Rot. Bonds6

About bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)

bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid) (PubChem CID 173108112) has the molecular formula C16H32F6N2O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)
PubChem CID173108112
Molecular FormulaC16H32F6N2O4
Molecular Weight430.43 g/mol
Exact Mass430.23
IUPAC Namebis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC.CCN(CC)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C6H15N.2C2HF3O2/c2*1-4-7(5-2)6-3;2*3-2(4,5)1(6)7/h2*4-6H2,1-3H3;2*(H,6,7)
InChIKeyQTIRTFQVJRYNKS-UHFFFAOYSA-N
XLogP3.96
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid) (CID 173108112) is bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid) is CCN(CC)CC.CCN(CC)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QTIRTFQVJRYNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.2C2HF3O2/c2*1-4-7(5-2)6-3;2*3-2(4,5)1(6)7/h2*4-6H2,1-3H3;2*(H,6,7).
What are the key properties of bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid)?
bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 430.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylethanamine);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173108112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).