3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane

C17H20ClFO2 — CID 114623612

IUPAC3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane
SMILESCC1(C)CC(Oc2cc(F)ccc2C#CCCl)C(C)(C)O1
InChIInChI=1S/C17H20ClFO2/c1-16(2)11-15(17(3,4)21-16)20-14-10-13(19)8-7-12(14)6-5-9-18/h7-8,10,15H,9,11H2,1-4H3
InChIKeyBTBQCRQSAHCFLN-UHFFFAOYSA-N
MW310.80 g/mol
LogP4.14
Rot. Bonds2

About 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane

3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane (PubChem CID 114623612) has the molecular formula C17H20ClFO2 and a molecular weight of 310.80 g/mol. Its IUPAC name is 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane.

Molecular Properties

Compound Name3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane
PubChem CID114623612
Molecular FormulaC17H20ClFO2
Molecular Weight310.80 g/mol
Exact Mass310.11
IUPAC Name3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane
SMILESCC1(C)CC(Oc2cc(F)ccc2C#CCCl)C(C)(C)O1
InChIInChI=1S/C17H20ClFO2/c1-16(2)11-15(17(3,4)21-16)20-14-10-13(19)8-7-12(14)6-5-9-18/h7-8,10,15H,9,11H2,1-4H3
InChIKeyBTBQCRQSAHCFLN-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane?
The IUPAC name of 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane (CID 114623612) is 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane.
What is the SMILES notation for 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane?
The canonical SMILES for 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane is CC1(C)CC(Oc2cc(F)ccc2C#CCCl)C(C)(C)O1.
What is the InChIKey of 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane?
The InChIKey is BTBQCRQSAHCFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFO2/c1-16(2)11-15(17(3,4)21-16)20-14-10-13(19)8-7-12(14)6-5-9-18/h7-8,10,15H,9,11H2,1-4H3.
What are the key properties of 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane?
3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane has a molecular weight of 310.80 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloroprop-1-ynyl)-5-fluorophenoxy]-2,2,5,5-tetramethyloxolane is sourced from PubChem (CID 114623612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).