4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine

C19H17ClFNO — CID 68754616

IUPAC4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine
SMILESFc1cc(C#Cc2ccc(CN3CCOCC3)cc2)ccc1Cl
InChIInChI=1S/C19H17ClFNO/c20-18-8-7-16(13-19(18)21)4-1-15-2-5-17(6-3-15)14-22-9-11-23-12-10-22/h2-3,5-8,13H,9-12,14H2
InChIKeyXTFXFPLRHGHYAY-UHFFFAOYSA-N
MW329.80 g/mol
LogP3.71
Rot. Bonds2

About 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine

4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine (PubChem CID 68754616) has the molecular formula C19H17ClFNO and a molecular weight of 329.80 g/mol. Its IUPAC name is 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine
PubChem CID68754616
Molecular FormulaC19H17ClFNO
Molecular Weight329.80 g/mol
Exact Mass329.10
IUPAC Name4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine
SMILESFc1cc(C#Cc2ccc(CN3CCOCC3)cc2)ccc1Cl
InChIInChI=1S/C19H17ClFNO/c20-18-8-7-16(13-19(18)21)4-1-15-2-5-17(6-3-15)14-22-9-11-23-12-10-22/h2-3,5-8,13H,9-12,14H2
InChIKeyXTFXFPLRHGHYAY-UHFFFAOYSA-N
XLogP3.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine (CID 68754616) is 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine is Fc1cc(C#Cc2ccc(CN3CCOCC3)cc2)ccc1Cl.
What is the InChIKey of 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine?
The InChIKey is XTFXFPLRHGHYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO/c20-18-8-7-16(13-19(18)21)4-1-15-2-5-17(6-3-15)14-22-9-11-23-12-10-22/h2-3,5-8,13H,9-12,14H2.
What are the key properties of 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine?
4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine has a molecular weight of 329.80 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine is sourced from PubChem (CID 68754616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).