N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)

C24H33F7N2O6 — CID 155841860

About N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841860) has the molecular formula C24H33F7N2O6 and a molecular weight of 578.52 g/mol. Its IUPAC name is N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155841860
• Molecular Formula: C24H33F7N2O6
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.22
• IUPAC Name: N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)CC1COC2(COCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31FN2O2.2C2HF3O2/c1-16(2)22(3)11-18-10-20(25-13-18)14-23(8-9-24-15-20)12-17-4-6-19(21)7-5-17;2*3-2(4,5)1(6)7/h4-7,16,18H,8-15H2,1-3H3;2*(H,6,7)
• InChIKey: JMZWKRRUKIYHOI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155841860) is N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)CC1COC2(COCCN(Cc3ccc(F)cc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JMZWKRRUKIYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O2.2C2HF3O2/c1-16(2)22(3)11-18-10-20(25-13-18)14-23(8-9-24-15-20)12-17-4-6-19(21)7-5-17;2*3-2(4,5)1(6)7/h4-7,16,18H,8-15H2,1-3H3;2*(H,6,7).

What are the key properties of N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).