1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene

C9H3F5O — CID 12673177

IUPAC1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene
SMILESC#CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h1H,3H2
InChIKeyOLBNJTXXERIIEB-UHFFFAOYSA-N
MW222.11 g/mol
LogP2.39
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene

1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene (PubChem CID 12673177) has the molecular formula C9H3F5O and a molecular weight of 222.11 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene
PubChem CID12673177
Molecular FormulaC9H3F5O
Molecular Weight222.11 g/mol
Exact Mass222.01
IUPAC Name1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene
SMILESC#CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H3F5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h1H,3H2
InChIKeyOLBNJTXXERIIEB-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene (CID 12673177) is 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene is C#CCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene?
The InChIKey is OLBNJTXXERIIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h1H,3H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene?
1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene has a molecular weight of 222.11 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-prop-2-ynoxybenzene is sourced from PubChem (CID 12673177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).