1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene

C11H9F3 — CID 102334510

IUPAC1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESCc1ccccc1C#CCC(F)(F)F
InChIInChI=1S/C11H9F3/c1-9-5-2-3-6-10(9)7-4-8-11(12,13)14/h2-3,5-6H,8H2,1H3
InChIKeyHFXNOUOLXJVJKH-UHFFFAOYSA-N
MW198.19 g/mol
LogP3.30
Rot. Bonds

About 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene

1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene (PubChem CID 102334510) has the molecular formula C11H9F3 and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene.

Molecular Properties

Compound Name1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
PubChem CID102334510
Molecular FormulaC11H9F3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESCc1ccccc1C#CCC(F)(F)F
InChIInChI=1S/C11H9F3/c1-9-5-2-3-6-10(9)7-4-8-11(12,13)14/h2-3,5-6H,8H2,1H3
InChIKeyHFXNOUOLXJVJKH-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
The IUPAC name of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene (CID 102334510) is 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene.
What is the SMILES notation for 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
The canonical SMILES for 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene is Cc1ccccc1C#CCC(F)(F)F.
What is the InChIKey of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
The InChIKey is HFXNOUOLXJVJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3/c1-9-5-2-3-6-10(9)7-4-8-11(12,13)14/h2-3,5-6H,8H2,1H3.
What are the key properties of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene has a molecular weight of 198.19 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene is sourced from PubChem (CID 102334510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).