[(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)

C27H38F6N2O5 — CID 142338713

About [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)

[(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 142338713) has the molecular formula C27H38F6N2O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 142338713
• Molecular Formula: C27H38F6N2O5
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.27
• IUPAC Name: [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(O)CN1CC2(CC(NC3CC3)C2)C1.CC/C=C\c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H24N2O.C10H12.2C2HF3O2/c1-12(2,16)7-15-8-13(9-15)5-11(6-13)14-10-3-4-10;1-2-3-7-10-8-5-4-6-9-10;2*3-2(4,5)1(6)7/h10-11,14,16H,3-9H2,1-2H3;3-9H,2H2,1H3;2*(H,6,7)/b;7-3-
• InChIKey: YGNDWYZNLMTZRD-FDFAOGBNSA-N
• XLogP: 5.35
• TPSA: 110.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 142338713) is [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) is CC(C)(O)CN1CC2(CC(NC3CC3)C2)C1.CC/C=C\c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YGNDWYZNLMTZRD-FDFAOGBNSA-N. The full InChI is InChI=1S/C13H24N2O.C10H12.2C2HF3O2/c1-12(2,16)7-15-8-13(9-15)5-11(6-13)14-10-3-4-10;1-2-3-7-10-8-5-4-6-9-10;2*3-2(4,5)1(6)7/h10-11,14,16H,3-9H2,1-2H3;3-9H,2H2,1H3;2*(H,6,7)/b;7-3-;;.

What are the key properties of [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)?

[(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 142338713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).