1-ethynyl-2-(trifluoromethyl)benzene

C9H5F3 — CID 4100856

IUPAC1-ethynyl-2-(trifluoromethyl)benzene
SMILESC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H
InChIKeyOOZKONVIIMFOKW-UHFFFAOYSA-N
MW170.13 g/mol
LogP2.69
Rot. Bonds

About 1-ethynyl-2-(trifluoromethyl)benzene

1-ethynyl-2-(trifluoromethyl)benzene (PubChem CID 4100856) has the molecular formula C9H5F3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 1-ethynyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(trifluoromethyl)benzene
PubChem CID4100856
Molecular FormulaC9H5F3
Molecular Weight170.13 g/mol
Exact Mass170.03
IUPAC Name1-ethynyl-2-(trifluoromethyl)benzene
SMILESC#Cc1ccccc1C(F)(F)F
InChIInChI=1S/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H
InChIKeyOOZKONVIIMFOKW-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-ethynyl-2-(trifluoromethyl)benzene (CID 4100856) is 1-ethynyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethynyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethynyl-2-(trifluoromethyl)benzene is C#Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-ethynyl-2-(trifluoromethyl)benzene?
The InChIKey is OOZKONVIIMFOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3/c1-2-7-5-3-4-6-8(7)9(10,11)12/h1,3-6H.
What are the key properties of 1-ethynyl-2-(trifluoromethyl)benzene?
1-ethynyl-2-(trifluoromethyl)benzene has a molecular weight of 170.13 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 4100856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).