1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene

C16H9F7 — CID 169049974

IUPAC1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C#CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F7/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14(17,18)15(19,20)16(21,22)23/h2-7H,1H3
InChIKeyKIBDPASDBCDGIW-UHFFFAOYSA-N
MW334.23 g/mol
LogP5.33
Rot. Bonds1

About 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene

1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene (PubChem CID 169049974) has the molecular formula C16H9F7 and a molecular weight of 334.23 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene
PubChem CID169049974
Molecular FormulaC16H9F7
Molecular Weight334.23 g/mol
Exact Mass334.06
IUPAC Name1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C#CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H9F7/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14(17,18)15(19,20)16(21,22)23/h2-7H,1H3
InChIKeyKIBDPASDBCDGIW-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene?
The IUPAC name of 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene (CID 169049974) is 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene.
What is the SMILES notation for 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene?
The canonical SMILES for 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene is Cc1ccc2ccccc2c1C#CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene?
The InChIKey is KIBDPASDBCDGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14(17,18)15(19,20)16(21,22)23/h2-7H,1H3.
What are the key properties of 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene?
1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene has a molecular weight of 334.23 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,5-heptafluoropent-1-ynyl)-2-methylnaphthalene is sourced from PubChem (CID 169049974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).