(1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene

C28H27F3 — CID 139883007

About (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene

(1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (PubChem CID 139883007) has the molecular formula C28H27F3 and a molecular weight of 420.52 g/mol. Its IUPAC name is (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

• Compound Name: (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
• PubChem CID: 139883007
• Molecular Formula: C28H27F3
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.21
• IUPAC Name: (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene
• SMILES: CCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H27F3/c1-2-3-4-7-22-14-18-26-24-9-6-5-8-21(24)13-19-27(26)25(22)17-12-20-10-15-23(16-11-20)28(29,30)31/h5-6,8-11,13,15-16,19,22,25H,2-4,7,14,18H2,1H3/t22-,25+/m1/s1
• InChIKey: LGWBKGFSAJCQIV-RDGATRHJSA-N
• XLogP: 8.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?

The IUPAC name of (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene (CID 139883007) is (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene.

What is the SMILES notation for (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?

The canonical SMILES for (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is CCCCC[C@@H]1CCc2c(ccc3ccccc23)[C@H]1C#Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?

The InChIKey is LGWBKGFSAJCQIV-RDGATRHJSA-N. The full InChI is InChI=1S/C28H27F3/c1-2-3-4-7-22-14-18-26-24-9-6-5-8-21(24)13-19-27(26)25(22)17-12-20-10-15-23(16-11-20)28(29,30)31/h5-6,8-11,13,15-16,19,22,25H,2-4,7,14,18H2,1H3/t22-,25+/m1/s1.

What are the key properties of (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene?

(1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 420.52 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-pentyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 139883007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).