4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine

C15H18F2N4O — CID 128965875

IUPAC4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
SMILESCC(c1ccc(F)cc1F)N1CCOC(c2nncn2C)C1
InChIInChI=1S/C15H18F2N4O/c1-10(12-4-3-11(16)7-13(12)17)21-5-6-22-14(8-21)15-19-18-9-20(15)2/h3-4,7,9-10,14H,5-6,8H2,1-2H3
InChIKeyPBZKAWQHSAJJSO-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.23
Rot. Bonds3

About 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine

4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine (PubChem CID 128965875) has the molecular formula C15H18F2N4O and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
PubChem CID128965875
Molecular FormulaC15H18F2N4O
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
SMILESCC(c1ccc(F)cc1F)N1CCOC(c2nncn2C)C1
InChIInChI=1S/C15H18F2N4O/c1-10(12-4-3-11(16)7-13(12)17)21-5-6-22-14(8-21)15-19-18-9-20(15)2/h3-4,7,9-10,14H,5-6,8H2,1-2H3
InChIKeyPBZKAWQHSAJJSO-UHFFFAOYSA-N
XLogP2.23
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine (CID 128965875) is 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine is CC(c1ccc(F)cc1F)N1CCOC(c2nncn2C)C1.
What is the InChIKey of 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
The InChIKey is PBZKAWQHSAJJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O/c1-10(12-4-3-11(16)7-13(12)17)21-5-6-22-14(8-21)15-19-18-9-20(15)2/h3-4,7,9-10,14H,5-6,8H2,1-2H3.
What are the key properties of 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine?
4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine has a molecular weight of 308.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 128965875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).