1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene

C13H9F7 — CID 135065691

IUPAC1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene
SMILESCCCCC#Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H9F7/c1-2-3-4-5-6-7-9(14)11(16)8(13(18,19)20)12(17)10(7)15/h2-4H2,1H3
InChIKeyLTYBYEPLMBBKJZ-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.80
Rot. Bonds2

About 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene

1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene (PubChem CID 135065691) has the molecular formula C13H9F7 and a molecular weight of 298.20 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene
PubChem CID135065691
Molecular FormulaC13H9F7
Molecular Weight298.20 g/mol
Exact Mass298.06
IUPAC Name1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene
SMILESCCCCC#Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H9F7/c1-2-3-4-5-6-7-9(14)11(16)8(13(18,19)20)12(17)10(7)15/h2-4H2,1H3
InChIKeyLTYBYEPLMBBKJZ-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene (CID 135065691) is 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene is CCCCC#Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene?
The InChIKey is LTYBYEPLMBBKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F7/c1-2-3-4-5-6-7-9(14)11(16)8(13(18,19)20)12(17)10(7)15/h2-4H2,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene?
1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene has a molecular weight of 298.20 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-(trifluoromethyl)benzene is sourced from PubChem (CID 135065691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).