2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole

C20H20ClFN2O — CID 55989238

IUPAC2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCC(c1ccc(F)c(Cl)c1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C20H20ClFN2O/c1-13(14-8-9-17(22)16(21)11-14)24-10-4-5-15(12-24)20-23-18-6-2-3-7-19(18)25-20/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3
InChIKeyMSYIZAORJGCJPE-UHFFFAOYSA-N
MW358.84 g/mol
LogP5.56
Rot. Bonds3

About 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole

2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole (PubChem CID 55989238) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
PubChem CID55989238
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
SMILESCC(c1ccc(F)c(Cl)c1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C20H20ClFN2O/c1-13(14-8-9-17(22)16(21)11-14)24-10-4-5-15(12-24)20-23-18-6-2-3-7-19(18)25-20/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3
InChIKeyMSYIZAORJGCJPE-UHFFFAOYSA-N
XLogP5.56
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.84
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole (CID 55989238) is 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole is CC(c1ccc(F)c(Cl)c1)N1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is MSYIZAORJGCJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c1-13(14-8-9-17(22)16(21)11-14)24-10-4-5-15(12-24)20-23-18-6-2-3-7-19(18)25-20/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3.
What are the key properties of 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole?
2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 358.84 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 55989238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).