4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride

C18H20F2 — CID 160880987

IUPAC4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride
SMILESC#CC#CC#CC.Cc1ccc(C(C)(C)C)cc1F.F
InChIInChI=1S/C11H15F.C7H4.FH/c1-8-5-6-9(7-10(8)12)11(2,3)4;1-3-5-7-6-4-2;/h5-7H,1-4H3;1H,2H3;1H
InChIKeySNAGNULXHJGUMR-UHFFFAOYSA-N
MW274.35 g/mol
LogP4.23
Rot. Bonds

About 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride

4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride (PubChem CID 160880987) has the molecular formula C18H20F2 and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride.

Molecular Properties

Compound Name4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride
PubChem CID160880987
Molecular FormulaC18H20F2
Molecular Weight274.35 g/mol
Exact Mass274.15
IUPAC Name4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride
SMILESC#CC#CC#CC.Cc1ccc(C(C)(C)C)cc1F.F
InChIInChI=1S/C11H15F.C7H4.FH/c1-8-5-6-9(7-10(8)12)11(2,3)4;1-3-5-7-6-4-2;/h5-7H,1-4H3;1H,2H3;1H
InChIKeySNAGNULXHJGUMR-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-methylphenyl)propan-2-amine
CID 79005020
4-tert-butyl-1-ethynyl-2-fluorobenzene
CID 88870320
2-(3-fluoro-4-methylphenyl)hept-5-yn-2-ol
CID 104809630
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668
heptanonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195-octanonacontayne
CID 140801165
4-tert-butyl-2,6-dimethylphenol;octa-2,4,6-triyne;hydrate
CID 157373882
2-(3-fluoro-4-methylphenyl)-3-methylbutan-2-ol
CID 58481777
4-tert-butyl-2-methyl-1-prop-1-ynylbenzene
CID 173394567
4-ethynyl-2-fluoro-1-methylbenzene
CID 22112316
4-[difluoro(methoxy)methyl]-2-fluoro-1-methylbenzene
CID 20705742
4-[2-(3-fluoro-4-methylphenyl)propan-2-yloxy]aniline
CID 126491653
(1S)-1-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethanol
CID 97051318

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride?
The IUPAC name of 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride (CID 160880987) is 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride.
What is the SMILES notation for 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride?
The canonical SMILES for 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride is C#CC#CC#CC.Cc1ccc(C(C)(C)C)cc1F.F.
What is the InChIKey of 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride?
The InChIKey is SNAGNULXHJGUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F.C7H4.FH/c1-8-5-6-9(7-10(8)12)11(2,3)4;1-3-5-7-6-4-2;/h5-7H,1-4H3;1H,2H3;1H.
What are the key properties of 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride?
4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride has a molecular weight of 274.35 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-fluoro-1-methylbenzene;hepta-1,3,5-triyne;hydrofluoride is sourced from PubChem (CID 160880987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).