(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol

C25H30F3NO2 — CID 69339607

About (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol

(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol (PubChem CID 69339607) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol.

Molecular Properties

• Compound Name: (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol
• PubChem CID: 69339607
• Molecular Formula: C25H30F3NO2
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.22
• IUPAC Name: (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol
• SMILES: COc1ccc(/C=C2\CCCCC(CN(C)C)C2(O)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C25H30F3NO2/c1-29(2)17-22-8-5-4-7-19(15-18-11-13-23(31-3)14-12-18)24(22,30)20-9-6-10-21(16-20)25(26,27)28/h6,9-16,22,30H,4-5,7-8,17H2,1-3H3/b19-15+
• InChIKey: LZWQVGYHTRSNGD-XDJHFCHBSA-N
• XLogP: 5.74
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol?

The IUPAC name of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol (CID 69339607) is (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol.

What is the SMILES notation for (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol?

The canonical SMILES for (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol is COc1ccc(/C=C2\CCCCC(CN(C)C)C2(O)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol?

The InChIKey is LZWQVGYHTRSNGD-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-29(2)17-22-8-5-4-7-19(15-18-11-13-23(31-3)14-12-18)24(22,30)20-9-6-10-21(16-20)25(26,27)28/h6,9-16,22,30H,4-5,7-8,17H2,1-3H3/b19-15+.

What are the key properties of (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol?

(7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol has a molecular weight of 433.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-2-[(dimethylamino)methyl]-7-[(4-methoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]cycloheptan-1-ol is sourced from PubChem (CID 69339607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).