2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol

C13H17F3N2O — CID 3058192

IUPAC2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol
SMILESCN1CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H17F3N2O/c1-17-6-8-18(9-7-17)11-4-2-10(3-5-11)12(19)13(14,15)16/h2-5,12,19H,6-9H2,1H3
InChIKeyMBRNGZCUHLCKEZ-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.03
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol

2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol (PubChem CID 3058192) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol
PubChem CID3058192
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol
SMILESCN1CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H17F3N2O/c1-17-6-8-18(9-7-17)11-4-2-10(3-5-11)12(19)13(14,15)16/h2-5,12,19H,6-9H2,1H3
InChIKeyMBRNGZCUHLCKEZ-UHFFFAOYSA-N
XLogP2.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol (CID 3058192) is 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol is CN1CCN(c2ccc(C(O)C(F)(F)F)cc2)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol?
The InChIKey is MBRNGZCUHLCKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-17-6-8-18(9-7-17)11-4-2-10(3-5-11)12(19)13(14,15)16/h2-5,12,19H,6-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol?
2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol has a molecular weight of 274.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanol is sourced from PubChem (CID 3058192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).