(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C16H17F3N2O2 — CID 122142328

IUPAC(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC#CCOc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H17F3N2O2/c1-2-11-23-14-5-3-13(4-6-14)15(22)21-9-7-20(8-10-21)12-16(17,18)19/h1,3-6H,7-12H2
InChIKeyHHSCTIRXAALZGL-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.02
Rot. Bonds4

About (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 122142328) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID122142328
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESC#CCOc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H17F3N2O2/c1-2-11-23-14-5-3-13(4-6-14)15(22)21-9-7-20(8-10-21)12-16(17,18)19/h1,3-6H,7-12H2
InChIKeyHHSCTIRXAALZGL-UHFFFAOYSA-N
XLogP2.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
[4-(2-fluorophenyl)piperazin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 6471948
2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
CID 119178054
(6-fluoro-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 63979493
[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 172647602
4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
CID 119239020
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1H-pyrazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 60786982
2-(4-chlorophenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782661
[6-(2-aminoethyl)naphthalen-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 148615143
(6-cyclopentyloxy-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 163346738
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80661218

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 122142328) is (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is C#CCOc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is HHSCTIRXAALZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-2-11-23-14-5-3-13(4-6-14)15(22)21-9-7-20(8-10-21)12-16(17,18)19/h1,3-6H,7-12H2.
What are the key properties of (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 326.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122142328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).