2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane

C14H11ClF2O — CID 14721523

IUPAC2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane
SMILESCC1(C2(C#Cc3ccc(Cl)cc3)CO2)CC1(F)F
InChIInChI=1S/C14H11ClF2O/c1-12(8-14(12,16)17)13(9-18-13)7-6-10-2-4-11(15)5-3-10/h2-5H,8-9H2,1H3
InChIKeyKQSWCCFSNZTWCJ-UHFFFAOYSA-N
MW268.69 g/mol
LogP3.51
Rot. Bonds1

About 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane

2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane (PubChem CID 14721523) has the molecular formula C14H11ClF2O and a molecular weight of 268.69 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane
PubChem CID14721523
Molecular FormulaC14H11ClF2O
Molecular Weight268.69 g/mol
Exact Mass268.05
IUPAC Name2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane
SMILESCC1(C2(C#Cc3ccc(Cl)cc3)CO2)CC1(F)F
InChIInChI=1S/C14H11ClF2O/c1-12(8-14(12,16)17)13(9-18-13)7-6-10-2-4-11(15)5-3-10/h2-5H,8-9H2,1H3
InChIKeyKQSWCCFSNZTWCJ-UHFFFAOYSA-N
XLogP3.51
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane?
The IUPAC name of 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane (CID 14721523) is 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane is CC1(C2(C#Cc3ccc(Cl)cc3)CO2)CC1(F)F.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane?
The InChIKey is KQSWCCFSNZTWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2O/c1-12(8-14(12,16)17)13(9-18-13)7-6-10-2-4-11(15)5-3-10/h2-5H,8-9H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane?
2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane has a molecular weight of 268.69 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethynyl]-2-(2,2-difluoro-1-methylcyclopropyl)oxirane is sourced from PubChem (CID 14721523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).