3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane

C18H18FP — CID 150051409

IUPAC3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane
SMILESCC(C)(C)C#CP(c1ccccc1)c1ccccc1F
InChIInChI=1S/C18H18FP/c1-18(2,3)13-14-20(15-9-5-4-6-10-15)17-12-8-7-11-16(17)19/h4-12H,1-3H3
InChIKeyDLKBXVJWUKIOIH-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.27
Rot. Bonds2

About 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane

3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane (PubChem CID 150051409) has the molecular formula C18H18FP and a molecular weight of 284.31 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane
PubChem CID150051409
Molecular FormulaC18H18FP
Molecular Weight284.31 g/mol
Exact Mass284.11
IUPAC Name3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane
SMILESCC(C)(C)C#CP(c1ccccc1)c1ccccc1F
InChIInChI=1S/C18H18FP/c1-18(2,3)13-14-20(15-9-5-4-6-10-15)17-12-8-7-11-16(17)19/h4-12H,1-3H3
InChIKeyDLKBXVJWUKIOIH-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane?
The IUPAC name of 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane (CID 150051409) is 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane.
What is the SMILES notation for 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane?
The canonical SMILES for 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane is CC(C)(C)C#CP(c1ccccc1)c1ccccc1F.
What is the InChIKey of 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane?
The InChIKey is DLKBXVJWUKIOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FP/c1-18(2,3)13-14-20(15-9-5-4-6-10-15)17-12-8-7-11-16(17)19/h4-12H,1-3H3.
What are the key properties of 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane?
3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane has a molecular weight of 284.31 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ynyl-(2-fluorophenyl)-phenylphosphane is sourced from PubChem (CID 150051409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).