(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone

C16H21F3N2O3 — CID 75507486

IUPAC(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O3/c1-2-24-13-6-4-3-5-12(13)15(23)21-9-7-20(8-10-21)11-14(22)16(17,18)19/h3-6,14,22H,2,7-11H2,1H3
InChIKeyMCONLAQYJCEFAI-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.77
Rot. Bonds5

About (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone

(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone (PubChem CID 75507486) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
PubChem CID75507486
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O3/c1-2-24-13-6-4-3-5-12(13)15(23)21-9-7-20(8-10-21)11-14(22)16(17,18)19/h3-6,14,22H,2,7-11H2,1H3
InChIKeyMCONLAQYJCEFAI-UHFFFAOYSA-N
XLogP1.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethoxyphenyl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95613064
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
3-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119285201
(2-ethoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930139
2-(cyclopropylmethylamino)-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 119715860
(2-ethoxyphenyl)-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
CID 95304741
[4-(4-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 844183
(3S)-3-[4-(2-ethoxybenzoyl)piperazin-1-yl]butanenitrile
CID 94498277
(2S)-2-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119285208

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone (CID 75507486) is (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?
The InChIKey is MCONLAQYJCEFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-2-24-13-6-4-3-5-12(13)15(23)21-9-7-20(8-10-21)11-14(22)16(17,18)19/h3-6,14,22H,2,7-11H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone?
(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone has a molecular weight of 346.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 75507486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).