2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol

C16H24F2N2O2 — CID 138741506

IUPAC2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol
SMILESCC(C)(C)N1CCN(c2c(F)cc(OCCO)cc2F)CC1
InChIInChI=1S/C16H24F2N2O2/c1-16(2,3)20-6-4-19(5-7-20)15-13(17)10-12(11-14(15)18)22-9-8-21/h10-11,21H,4-9H2,1-3H3
InChIKeyXNPGTTFRHSQOIL-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.26
Rot. Bonds4

About 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol

2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol (PubChem CID 138741506) has the molecular formula C16H24F2N2O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol.

Molecular Properties

Compound Name2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol
PubChem CID138741506
Molecular FormulaC16H24F2N2O2
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol
SMILESCC(C)(C)N1CCN(c2c(F)cc(OCCO)cc2F)CC1
InChIInChI=1S/C16H24F2N2O2/c1-16(2,3)20-6-4-19(5-7-20)15-13(17)10-12(11-14(15)18)22-9-8-21/h10-11,21H,4-9H2,1-3H3
InChIKeyXNPGTTFRHSQOIL-UHFFFAOYSA-N
XLogP2.26
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine
CID 138741639
[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]methanamine
CID 63077484
1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperidine
CID 129149337
1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid
CID 166758997
2-[4-(azonan-1-yl)-3,5-difluorophenoxy]-N,N-diethylethanamine
CID 166734159
1-[2,6-difluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-propan-2-ylpiperazine
CID 129149269
4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid
CID 118648293
2-(4-fluoro-3-piperidin-1-ylphenoxy)ethanol
CID 159290712
[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]methanol
CID 55146978
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
[4-(4-amino-2,6-difluorophenyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174626919
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]ethanol
CID 107718833

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol?
The IUPAC name of 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol (CID 138741506) is 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol.
What is the SMILES notation for 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol?
The canonical SMILES for 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol is CC(C)(C)N1CCN(c2c(F)cc(OCCO)cc2F)CC1.
What is the InChIKey of 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol?
The InChIKey is XNPGTTFRHSQOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O2/c1-16(2,3)20-6-4-19(5-7-20)15-13(17)10-12(11-14(15)18)22-9-8-21/h10-11,21H,4-9H2,1-3H3.
What are the key properties of 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol?
2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol has a molecular weight of 314.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol is sourced from PubChem (CID 138741506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).