2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene

C20H15F3 — CID 174351372

IUPAC2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene
SMILESCCCC1=Cc2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2C1
InChIInChI=1S/C20H15F3/c1-2-3-14-9-16-7-6-13(8-17(16)10-14)4-5-15-11-18(21)20(23)19(22)12-15/h6-9,11-12H,2-3,10H2,1H3
InChIKeyUQTRLLJAIBGEQS-UHFFFAOYSA-N
MW312.33 g/mol
LogP5.24
Rot. Bonds2

About 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene

2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene (PubChem CID 174351372) has the molecular formula C20H15F3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene.

Molecular Properties

Compound Name2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene
PubChem CID174351372
Molecular FormulaC20H15F3
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene
SMILESCCCC1=Cc2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2C1
InChIInChI=1S/C20H15F3/c1-2-3-14-9-16-7-6-13(8-17(16)10-14)4-5-15-11-18(21)20(23)19(22)12-15/h6-9,11-12H,2-3,10H2,1H3
InChIKeyUQTRLLJAIBGEQS-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.33
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene?
The IUPAC name of 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene (CID 174351372) is 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene.
What is the SMILES notation for 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene?
The canonical SMILES for 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene is CCCC1=Cc2ccc(C#Cc3cc(F)c(F)c(F)c3)cc2C1.
What is the InChIKey of 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene?
The InChIKey is UQTRLLJAIBGEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3/c1-2-3-14-9-16-7-6-13(8-17(16)10-14)4-5-15-11-18(21)20(23)19(22)12-15/h6-9,11-12H,2-3,10H2,1H3.
What are the key properties of 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene?
2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene has a molecular weight of 312.33 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1H-indene is sourced from PubChem (CID 174351372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).