2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid

C14H25F4N3O5 — CID 174590412

IUPAC2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid
SMILESCCCCOC=O.NC(CF)C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14FN3O.C5H10O2.C2HF3O2/c8-5-6(9)7(12)11-3-1-10-2-4-11;1-2-3-4-7-5-6;3-2(4,5)1(6)7/h6,10H,1-5,9H2;5H,2-4H2,1H3;(H,6,7)
InChIKeyDNEROOLLBSFBKC-UHFFFAOYSA-N
MW391.36 g/mol
LogP0.31
Rot. Bonds6

About 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid

2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid (PubChem CID 174590412) has the molecular formula C14H25F4N3O5 and a molecular weight of 391.36 g/mol. Its IUPAC name is 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid
PubChem CID174590412
Molecular FormulaC14H25F4N3O5
Molecular Weight391.36 g/mol
Exact Mass391.17
IUPAC Name2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid
SMILESCCCCOC=O.NC(CF)C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14FN3O.C5H10O2.C2HF3O2/c8-5-6(9)7(12)11-3-1-10-2-4-11;1-2-3-4-7-5-6;3-2(4,5)1(6)7/h6,10H,1-5,9H2;5H,2-4H2,1H3;(H,6,7)
InChIKeyDNEROOLLBSFBKC-UHFFFAOYSA-N
XLogP0.31
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid (CID 174590412) is 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid is CCCCOC=O.NC(CF)C(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid?
The InChIKey is DNEROOLLBSFBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FN3O.C5H10O2.C2HF3O2/c8-5-6(9)7(12)11-3-1-10-2-4-11;1-2-3-4-7-5-6;3-2(4,5)1(6)7/h6,10H,1-5,9H2;5H,2-4H2,1H3;(H,6,7).
What are the key properties of 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid?
2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid has a molecular weight of 391.36 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-1-piperazin-1-ylpropan-1-one;butyl formate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174590412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).