1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol

C20H31BrF3NO — CID 169320148

About 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol

1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol (PubChem CID 169320148) has the molecular formula C20H31BrF3NO and a molecular weight of 438.37 g/mol. Its IUPAC name is 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol
• PubChem CID: 169320148
• Molecular Formula: C20H31BrF3NO
• Molecular Weight: 438.37 g/mol
• Exact Mass: 437.15
• IUPAC Name: 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol
• SMILES: C[C@H](CN1CCCC(O)(C(F)(F)F)C1)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
• InChI: InChI=1S/C20H31BrF3NO/c1-14(12-25-10-4-9-19(26,13-25)20(22,23)24)16-6-7-17-15(11-21)5-3-8-18(16,17)2/h11,14,16-17,26H,3-10,12-13H2,1-2H3/b15-11+/t14-,16-,17+,18-,19?/m1/s1
• InChIKey: JYBUNKBLTCQCPQ-CHVIDLGNSA-N
• XLogP: 5.51
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol?

The IUPAC name of 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol (CID 169320148) is 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol.

What is the SMILES notation for 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol?

The canonical SMILES for 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol is C[C@H](CN1CCCC(O)(C(F)(F)F)C1)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.

What is the InChIKey of 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol?

The InChIKey is JYBUNKBLTCQCPQ-CHVIDLGNSA-N. The full InChI is InChI=1S/C20H31BrF3NO/c1-14(12-25-10-4-9-19(26,13-25)20(22,23)24)16-6-7-17-15(11-21)5-3-8-18(16,17)2/h11,14,16-17,26H,3-10,12-13H2,1-2H3/b15-11+/t14-,16-,17+,18-,19?/m1/s1.

What are the key properties of 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol?

1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol has a molecular weight of 438.37 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol is sourced from PubChem (CID 169320148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).