1-ethynyl-2,3,4,5,6-pentafluorobenzene

C8HF5 — CID 5245965

IUPAC1-ethynyl-2,3,4,5,6-pentafluorobenzene
SMILESC#Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8HF5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h1H
InChIKeyPBEXVWXHXPEARD-UHFFFAOYSA-N
MW192.09 g/mol
LogP2.36
Rot. Bonds

About 1-ethynyl-2,3,4,5,6-pentafluorobenzene

1-ethynyl-2,3,4,5,6-pentafluorobenzene (PubChem CID 5245965) has the molecular formula C8HF5 and a molecular weight of 192.09 g/mol. Its IUPAC name is 1-ethynyl-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-ethynyl-2,3,4,5,6-pentafluorobenzene
PubChem CID5245965
Molecular FormulaC8HF5
Molecular Weight192.09 g/mol
Exact Mass192.00
IUPAC Name1-ethynyl-2,3,4,5,6-pentafluorobenzene
SMILESC#Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8HF5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h1H
InChIKeyPBEXVWXHXPEARD-UHFFFAOYSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.09
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 1-ethynyl-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-ethynyl-2,3,4,5,6-pentafluorobenzene (CID 5245965) is 1-ethynyl-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-ethynyl-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-ethynyl-2,3,4,5,6-pentafluorobenzene is C#Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-ethynyl-2,3,4,5,6-pentafluorobenzene?
The InChIKey is PBEXVWXHXPEARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h1H.
What are the key properties of 1-ethynyl-2,3,4,5,6-pentafluorobenzene?
1-ethynyl-2,3,4,5,6-pentafluorobenzene has a molecular weight of 192.09 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 5245965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).