2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C19H25ClF6N2O5 — CID 171321187

IUPAC2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCc2cccc(Cl)c2)CC1CCO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23ClN2O.2C2HF3O2/c1-17-8-9-18(12-15(17)6-10-19)7-5-13-3-2-4-14(16)11-13;2*3-2(4,5)1(6)7/h2-4,11,15,19H,5-10,12H2,1H3;2*(H,6,7)
InChIKeyOQXGYQXJLPLWPL-UHFFFAOYSA-N
MW510.86 g/mol
LogP3.15
Rot. Bonds5

About 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171321187) has the molecular formula C19H25ClF6N2O5 and a molecular weight of 510.86 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID171321187
Molecular FormulaC19H25ClF6N2O5
Molecular Weight510.86 g/mol
Exact Mass510.14
IUPAC Name2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CCc2cccc(Cl)c2)CC1CCO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23ClN2O.2C2HF3O2/c1-17-8-9-18(12-15(17)6-10-19)7-5-13-3-2-4-14(16)11-13;2*3-2(4,5)1(6)7/h2-4,11,15,19H,5-10,12H2,1H3;2*(H,6,7)
InChIKeyOQXGYQXJLPLWPL-UHFFFAOYSA-N
XLogP3.15
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.86
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 171321187) is 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CCc2cccc(Cl)c2)CC1CCO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OQXGYQXJLPLWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O.2C2HF3O2/c1-17-8-9-18(12-15(17)6-10-19)7-5-13-3-2-4-14(16)11-13;2*3-2(4,5)1(6)7/h2-4,11,15,19H,5-10,12H2,1H3;2*(H,6,7).
What are the key properties of 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 510.86 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171321187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).