1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)

C24H32F6N2O4 — CID 122640930

About 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)

1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122640930) has the molecular formula C24H32F6N2O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 122640930
• Molecular Formula: C24H32F6N2O4
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC1(NCC2CCNCC2)CC1/C(C)=C/c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N2.2C2HF3O2/c1-3-20(22-15-18-9-11-21-12-10-18)14-19(20)16(2)13-17-7-5-4-6-8-17;2*3-2(4,5)1(6)7/h4-8,13,18-19,21-22H,3,9-12,14-15H2,1-2H3;2*(H,6,7)/b16-13+
• InChIKey: BGFARFQSVFZUJS-YNHPUKFJSA-N
• XLogP: 5.11
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid) (CID 122640930) is 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid) is CCC1(NCC2CCNCC2)CC1/C(C)=C/c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BGFARFQSVFZUJS-YNHPUKFJSA-N. The full InChI is InChI=1S/C20H30N2.2C2HF3O2/c1-3-20(22-15-18-9-11-21-12-10-18)14-19(20)16(2)13-17-7-5-4-6-8-17;2*3-2(4,5)1(6)7/h4-8,13,18-19,21-22H,3,9-12,14-15H2,1-2H3;2*(H,6,7)/b16-13+;;.

What are the key properties of 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid)?

1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122640930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).