2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide

C12H13BF3- — CID 165177807

IUPAC2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
SMILESCC(C)(C)c1ccc(C#C[B-](F)(F)F)cc1
InChIInChI=1S/C12H13BF3/c1-12(2,3)11-6-4-10(5-7-11)8-9-13(14,15)16/h4-7H,1-3H3/q-1
InChIKeyOSAOWQMVGYBOJU-UHFFFAOYSA-N
MW225.04 g/mol
LogP3.72
Rot. Bonds

About 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide

2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide (PubChem CID 165177807) has the molecular formula C12H13BF3- and a molecular weight of 225.04 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
PubChem CID165177807
Molecular FormulaC12H13BF3-
Molecular Weight225.04 g/mol
Exact Mass225.11
IUPAC Name2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
SMILESCC(C)(C)c1ccc(C#C[B-](F)(F)F)cc1
InChIInChI=1S/C12H13BF3/c1-12(2,3)11-6-4-10(5-7-11)8-9-13(14,15)16/h4-7H,1-3H3/q-1
InChIKeyOSAOWQMVGYBOJU-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-(4-chlorophenyl)ethynyl-trifluoroboranuide
CID 135076821
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
CID 101349541
CID 101349541
2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
CID 70534569
1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
CID 56965177
4-(4-tert-butylphenyl)-2-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 132502978
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
CID 146002814

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide?
The IUPAC name of 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide (CID 165177807) is 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide.
What is the SMILES notation for 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide?
The canonical SMILES for 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide is CC(C)(C)c1ccc(C#C[B-](F)(F)F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide?
The InChIKey is OSAOWQMVGYBOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BF3/c1-12(2,3)11-6-4-10(5-7-11)8-9-13(14,15)16/h4-7H,1-3H3/q-1.
What are the key properties of 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide?
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide has a molecular weight of 225.04 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide is sourced from PubChem (CID 165177807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).