2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine

C21H20FNO — CID 21417400

IUPAC2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine
SMILESFc1cccc(C#Cc2ccc(C3(C4CNCCO4)CC3)cc2)c1
InChIInChI=1S/C21H20FNO/c22-19-3-1-2-17(14-19)5-4-16-6-8-18(9-7-16)21(10-11-21)20-15-23-12-13-24-20/h1-3,6-9,14,20,23H,10-13,15H2
InChIKeyCUBDMELRNXLKKB-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.25
Rot. Bonds2

About 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine

2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine (PubChem CID 21417400) has the molecular formula C21H20FNO and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine.

Molecular Properties

Compound Name2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine
PubChem CID21417400
Molecular FormulaC21H20FNO
Molecular Weight321.40 g/mol
Exact Mass321.15
IUPAC Name2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine
SMILESFc1cccc(C#Cc2ccc(C3(C4CNCCO4)CC3)cc2)c1
InChIInChI=1S/C21H20FNO/c22-19-3-1-2-17(14-19)5-4-16-6-8-18(9-7-16)21(10-11-21)20-15-23-12-13-24-20/h1-3,6-9,14,20,23H,10-13,15H2
InChIKeyCUBDMELRNXLKKB-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine?
The IUPAC name of 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine (CID 21417400) is 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine.
What is the SMILES notation for 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine?
The canonical SMILES for 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine is Fc1cccc(C#Cc2ccc(C3(C4CNCCO4)CC3)cc2)c1.
What is the InChIKey of 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine?
The InChIKey is CUBDMELRNXLKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO/c22-19-3-1-2-17(14-19)5-4-16-6-8-18(9-7-16)21(10-11-21)20-15-23-12-13-24-20/h1-3,6-9,14,20,23H,10-13,15H2.
What are the key properties of 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine?
2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine has a molecular weight of 321.40 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]cyclopropyl]morpholine is sourced from PubChem (CID 21417400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).