4-tert-butyl-1-ethynyl-2-fluorobenzene

C12H13F — CID 88870320

IUPAC4-tert-butyl-1-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(C(C)(C)C)cc1F
InChIInChI=1S/C12H13F/c1-5-9-6-7-10(8-11(9)13)12(2,3)4/h1,6-8H,2-4H3
InChIKeyRQQUODMMWPUBAO-UHFFFAOYSA-N
MW176.23 g/mol
LogP3.10
Rot. Bonds

About 4-tert-butyl-1-ethynyl-2-fluorobenzene

4-tert-butyl-1-ethynyl-2-fluorobenzene (PubChem CID 88870320) has the molecular formula C12H13F and a molecular weight of 176.23 g/mol. Its IUPAC name is 4-tert-butyl-1-ethynyl-2-fluorobenzene.

Molecular Properties

Compound Name4-tert-butyl-1-ethynyl-2-fluorobenzene
PubChem CID88870320
Molecular FormulaC12H13F
Molecular Weight176.23 g/mol
Exact Mass176.10
IUPAC Name4-tert-butyl-1-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(C(C)(C)C)cc1F
InChIInChI=1S/C12H13F/c1-5-9-6-7-10(8-11(9)13)12(2,3)4/h1,6-8H,2-4H3
InChIKeyRQQUODMMWPUBAO-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.10
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 4-tert-butyl-1-ethynyl-2-fluorobenzene?
The IUPAC name of 4-tert-butyl-1-ethynyl-2-fluorobenzene (CID 88870320) is 4-tert-butyl-1-ethynyl-2-fluorobenzene.
What is the SMILES notation for 4-tert-butyl-1-ethynyl-2-fluorobenzene?
The canonical SMILES for 4-tert-butyl-1-ethynyl-2-fluorobenzene is C#Cc1ccc(C(C)(C)C)cc1F.
What is the InChIKey of 4-tert-butyl-1-ethynyl-2-fluorobenzene?
The InChIKey is RQQUODMMWPUBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F/c1-5-9-6-7-10(8-11(9)13)12(2,3)4/h1,6-8H,2-4H3.
What are the key properties of 4-tert-butyl-1-ethynyl-2-fluorobenzene?
4-tert-butyl-1-ethynyl-2-fluorobenzene has a molecular weight of 176.23 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethynyl-2-fluorobenzene is sourced from PubChem (CID 88870320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).