2-(2,3,4-trifluorophenyl)adamantane

C16H17F3 — CID 91461256

IUPAC2-(2,3,4-trifluorophenyl)adamantane
SMILESFc1ccc(C2C3CC4CC(C3)CC2C4)c(F)c1F
InChIInChI=1S/C16H17F3/c17-13-2-1-12(15(18)16(13)19)14-10-4-8-3-9(6-10)7-11(14)5-8/h1-2,8-11,14H,3-7H2
InChIKeyXSJSXLZAIZARMT-UHFFFAOYSA-N
MW266.31 g/mol
LogP4.64
Rot. Bonds1

About 2-(2,3,4-trifluorophenyl)adamantane

2-(2,3,4-trifluorophenyl)adamantane (PubChem CID 91461256) has the molecular formula C16H17F3 and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(2,3,4-trifluorophenyl)adamantane.

Molecular Properties

Compound Name2-(2,3,4-trifluorophenyl)adamantane
PubChem CID91461256
Molecular FormulaC16H17F3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name2-(2,3,4-trifluorophenyl)adamantane
SMILESFc1ccc(C2C3CC4CC(C3)CC2C4)c(F)c1F
InChIInChI=1S/C16H17F3/c17-13-2-1-12(15(18)16(13)19)14-10-4-8-3-9(6-10)7-11(14)5-8/h1-2,8-11,14H,3-7H2
InChIKeyXSJSXLZAIZARMT-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trifluorophenyl)adamantane?
The IUPAC name of 2-(2,3,4-trifluorophenyl)adamantane (CID 91461256) is 2-(2,3,4-trifluorophenyl)adamantane.
What is the SMILES notation for 2-(2,3,4-trifluorophenyl)adamantane?
The canonical SMILES for 2-(2,3,4-trifluorophenyl)adamantane is Fc1ccc(C2C3CC4CC(C3)CC2C4)c(F)c1F.
What is the InChIKey of 2-(2,3,4-trifluorophenyl)adamantane?
The InChIKey is XSJSXLZAIZARMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3/c17-13-2-1-12(15(18)16(13)19)14-10-4-8-3-9(6-10)7-11(14)5-8/h1-2,8-11,14H,3-7H2.
What are the key properties of 2-(2,3,4-trifluorophenyl)adamantane?
2-(2,3,4-trifluorophenyl)adamantane has a molecular weight of 266.31 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trifluorophenyl)adamantane is sourced from PubChem (CID 91461256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).