2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

C22H25F3N2O5 — CID 3042924

IUPAC2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESCC(=O)Oc1ccccc1C(=O)O.OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N2O.C9H8O4/c14-13(15,16)11-2-1-3-12(10-11)18-6-4-17(5-7-18)8-9-19;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1-3,10,19H,4-9H2;2-5H,1H3,(H,11,12)
InChIKeyRWKNYCHKTYXTFQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.13
Rot. Bonds5

About 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (PubChem CID 3042924) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
PubChem CID3042924
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
SMILESCC(=O)Oc1ccccc1C(=O)O.OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H17F3N2O.C9H8O4/c14-13(15,16)11-2-1-3-12(10-11)18-6-4-17(5-7-18)8-9-19;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1-3,10,19H,4-9H2;2-5H,1H3,(H,11,12)
InChIKeyRWKNYCHKTYXTFQ-UHFFFAOYSA-N
XLogP3.13
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol (CID 3042924) is 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is CC(=O)Oc1ccccc1C(=O)O.OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
The InChIKey is RWKNYCHKTYXTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O.C9H8O4/c14-13(15,16)11-2-1-3-12(10-11)18-6-4-17(5-7-18)8-9-19;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h1-3,10,19H,4-9H2;2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol?
2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol has a molecular weight of 454.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 3042924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).