bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)

C20H40F6N6O4 — CID 173112043

IUPACbis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCNCC1.CN(C)CCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C8H19N3.2C2HF3O2/c2*1-10(2)7-8-11-5-3-9-4-6-11;2*3-2(4,5)1(6)7/h2*9H,3-8H2,1-2H3;2*(H,6,7)
InChIKeyBPOFICYDTFQSGY-UHFFFAOYSA-N
MW542.57 g/mol
LogP0.17
Rot. Bonds6

About bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)

bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid) (PubChem CID 173112043) has the molecular formula C20H40F6N6O4 and a molecular weight of 542.57 g/mol. Its IUPAC name is bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)
PubChem CID173112043
Molecular FormulaC20H40F6N6O4
Molecular Weight542.57 g/mol
Exact Mass542.30
IUPAC Namebis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCNCC1.CN(C)CCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C8H19N3.2C2HF3O2/c2*1-10(2)7-8-11-5-3-9-4-6-11;2*3-2(4,5)1(6)7/h2*9H,3-8H2,1-2H3;2*(H,6,7)
InChIKeyBPOFICYDTFQSGY-UHFFFAOYSA-N
XLogP0.17
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid) (CID 173112043) is bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCNCC1.CN(C)CCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BPOFICYDTFQSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19N3.2C2HF3O2/c2*1-10(2)7-8-11-5-3-9-4-6-11;2*3-2(4,5)1(6)7/h2*9H,3-8H2,1-2H3;2*(H,6,7).
What are the key properties of bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid)?
bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.57 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethyl-2-piperazin-1-ylethanamine);bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173112043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).