2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane

C17H18ClFO — CID 114675522

IUPAC2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane
SMILESFc1ccc(C#CCCl)cc1OCC1CC2CCC1C2
InChIInChI=1S/C17H18ClFO/c18-7-1-2-12-4-6-16(19)17(10-12)20-11-15-9-13-3-5-14(15)8-13/h4,6,10,13-15H,3,5,7-9,11H2
InChIKeyVNFLIUVFQBKXAU-UHFFFAOYSA-N
MW292.78 g/mol
LogP4.23
Rot. Bonds3

About 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane

2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane (PubChem CID 114675522) has the molecular formula C17H18ClFO and a molecular weight of 292.78 g/mol. Its IUPAC name is 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane
PubChem CID114675522
Molecular FormulaC17H18ClFO
Molecular Weight292.78 g/mol
Exact Mass292.10
IUPAC Name2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane
SMILESFc1ccc(C#CCCl)cc1OCC1CC2CCC1C2
InChIInChI=1S/C17H18ClFO/c18-7-1-2-12-4-6-16(19)17(10-12)20-11-15-9-13-3-5-14(15)8-13/h4,6,10,13-15H,3,5,7-9,11H2
InChIKeyVNFLIUVFQBKXAU-UHFFFAOYSA-N
XLogP4.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane (CID 114675522) is 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane is Fc1ccc(C#CCCl)cc1OCC1CC2CCC1C2.
What is the InChIKey of 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane?
The InChIKey is VNFLIUVFQBKXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO/c18-7-1-2-12-4-6-16(19)17(10-12)20-11-15-9-13-3-5-14(15)8-13/h4,6,10,13-15H,3,5,7-9,11H2.
What are the key properties of 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane?
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane has a molecular weight of 292.78 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 114675522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).