2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol

C18H25F3N2O — CID 45212647

IUPAC2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2c(F)ccc(F)c2F)CCN1C1CCCC1
InChIInChI=1S/C18H25F3N2O/c19-16-5-6-17(20)18(21)15(16)12-22-8-9-23(13-3-1-2-4-13)14(11-22)7-10-24/h5-6,13-14,24H,1-4,7-12H2
InChIKeyVYNIXHYYOWOCKZ-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.92
Rot. Bonds5

About 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol

2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45212647) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45212647
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2c(F)ccc(F)c2F)CCN1C1CCCC1
InChIInChI=1S/C18H25F3N2O/c19-16-5-6-17(20)18(21)15(16)12-22-8-9-23(13-3-1-2-4-13)14(11-22)7-10-24/h5-6,13-14,24H,1-4,7-12H2
InChIKeyVYNIXHYYOWOCKZ-UHFFFAOYSA-N
XLogP2.92
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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2-[(2R)-1-cyclopentyl-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51901392
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Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol (CID 45212647) is 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol is OCCC1CN(Cc2c(F)ccc(F)c2F)CCN1C1CCCC1.
What is the InChIKey of 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is VYNIXHYYOWOCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O/c19-16-5-6-17(20)18(21)15(16)12-22-8-9-23(13-3-1-2-4-13)14(11-22)7-10-24/h5-6,13-14,24H,1-4,7-12H2.
What are the key properties of 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 342.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45212647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).