2-ethynyl-1,3,4-trifluoro-5-methylbenzene

C9H5F3 — CID 53249704

IUPAC2-ethynyl-1,3,4-trifluoro-5-methylbenzene
SMILESC#Cc1c(F)cc(C)c(F)c1F
InChIInChI=1S/C9H5F3/c1-3-6-7(10)4-5(2)8(11)9(6)12/h1,4H,2H3
InChIKeyLJMGFGBRNZFHFF-UHFFFAOYSA-N
MW170.13 g/mol
LogP2.39
Rot. Bonds

About 2-ethynyl-1,3,4-trifluoro-5-methylbenzene

2-ethynyl-1,3,4-trifluoro-5-methylbenzene (PubChem CID 53249704) has the molecular formula C9H5F3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2-ethynyl-1,3,4-trifluoro-5-methylbenzene.

Molecular Properties

Compound Name2-ethynyl-1,3,4-trifluoro-5-methylbenzene
PubChem CID53249704
Molecular FormulaC9H5F3
Molecular Weight170.13 g/mol
Exact Mass170.03
IUPAC Name2-ethynyl-1,3,4-trifluoro-5-methylbenzene
SMILESC#Cc1c(F)cc(C)c(F)c1F
InChIInChI=1S/C9H5F3/c1-3-6-7(10)4-5(2)8(11)9(6)12/h1,4H,2H3
InChIKeyLJMGFGBRNZFHFF-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,3,4-trifluoro-5-methylbenzene?
The IUPAC name of 2-ethynyl-1,3,4-trifluoro-5-methylbenzene (CID 53249704) is 2-ethynyl-1,3,4-trifluoro-5-methylbenzene.
What is the SMILES notation for 2-ethynyl-1,3,4-trifluoro-5-methylbenzene?
The canonical SMILES for 2-ethynyl-1,3,4-trifluoro-5-methylbenzene is C#Cc1c(F)cc(C)c(F)c1F.
What is the InChIKey of 2-ethynyl-1,3,4-trifluoro-5-methylbenzene?
The InChIKey is LJMGFGBRNZFHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3/c1-3-6-7(10)4-5(2)8(11)9(6)12/h1,4H,2H3.
What are the key properties of 2-ethynyl-1,3,4-trifluoro-5-methylbenzene?
2-ethynyl-1,3,4-trifluoro-5-methylbenzene has a molecular weight of 170.13 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3,4-trifluoro-5-methylbenzene is sourced from PubChem (CID 53249704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).