N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride

C20H25ClF2N2S — CID 120845091

About N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride

N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride (PubChem CID 120845091) has the molecular formula C20H25ClF2N2S and a molecular weight of 398.95 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
• PubChem CID: 120845091
• Molecular Formula: C20H25ClF2N2S
• Molecular Weight: 398.95 g/mol
• Exact Mass: 398.14
• IUPAC Name: N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride
• SMILES: Cl.FC(F)c1ccc(CN(Cc2ccsc2)C2CC23CCNCC3)cc1
• InChI: InChI=1S/C20H24F2N2S.ClH/c21-19(22)17-3-1-15(2-4-17)12-24(13-16-5-10-25-14-16)18-11-20(18)6-8-23-9-7-20;/h1-5,10,14,18-19,23H,6-9,11-13H2;1H
• InChIKey: CGDGPZGTKRCKKB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.95
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?

The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride (CID 120845091) is N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride.

What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?

The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is Cl.FC(F)c1ccc(CN(Cc2ccsc2)C2CC23CCNCC3)cc1.

What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?

The InChIKey is CGDGPZGTKRCKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2S.ClH/c21-19(22)17-3-1-15(2-4-17)12-24(13-16-5-10-25-14-16)18-11-20(18)6-8-23-9-7-20;/h1-5,10,14,18-19,23H,6-9,11-13H2;1H.

What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride?

N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride has a molecular weight of 398.95 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(difluoromethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)-6-azaspiro[2.5]octan-2-amine;hydrochloride is sourced from PubChem (CID 120845091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).