2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C15H16F3N3O2 — CID 163346761

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)10-20-5-7-21(8-6-20)14(22)9-12-11-3-1-2-4-13(11)23-19-12/h1-4H,5-10H2
InChIKeyWEXRTQFAVNFJLU-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.08
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 163346761) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID163346761
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)10-20-5-7-21(8-6-20)14(22)9-12-11-3-1-2-4-13(11)23-19-12/h1-4H,5-10H2
InChIKeyWEXRTQFAVNFJLU-UHFFFAOYSA-N
XLogP2.08
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(2-(1-benzylpiperidin-4-yl)vinyl)benzo[d]isoxazole
CID 9901561
3-(3-(1-Benzylpiperidin-4-yl)propyl)benzo[d]isoxazole
CID 10246305
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole
CID 9836764
3-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 13078368
3-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 13078368
3-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole
CID 13078370
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-propylbenzamide
CID 152797966
N-(cyclopropylmethyl)-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzamide
CID 162653322
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-propan-2-ylbenzamide
CID 162672738
US11339151, Example 17
CID 156540499
US11339151, Example 30
CID 156552382
US11339151, Example 5
CID 156552395

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 163346761) is 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is WEXRTQFAVNFJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)10-20-5-7-21(8-6-20)14(22)9-12-11-3-1-2-4-13(11)23-19-12/h1-4H,5-10H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 327.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 163346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).