2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

C16H17Cl3FN5O — CID 85472659

IUPAC2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(-c3ccc(F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C16H17Cl3FN5O/c17-16(18,19)14-21-13(11-1-3-12(20)4-2-11)22-15(23-14)25-7-5-24(6-8-25)9-10-26/h1-4,26H,5-10H2
InChIKeyQFBFDGLFSUMCHY-UHFFFAOYSA-N
MW420.70 g/mol
LogP2.62
Rot. Bonds4

About 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 85472659) has the molecular formula C16H17Cl3FN5O and a molecular weight of 420.70 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
PubChem CID85472659
Molecular FormulaC16H17Cl3FN5O
Molecular Weight420.70 g/mol
Exact Mass419.05
IUPAC Name2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(-c3ccc(F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1
InChIInChI=1S/C16H17Cl3FN5O/c17-16(18,19)14-21-13(11-1-3-12(20)4-2-11)22-15(23-14)25-7-5-24(6-8-25)9-10-26/h1-4,26H,5-10H2
InChIKeyQFBFDGLFSUMCHY-UHFFFAOYSA-N
XLogP2.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol (CID 85472659) is 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2nc(-c3ccc(F)cc3)nc(C(Cl)(Cl)Cl)n2)CC1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is QFBFDGLFSUMCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3FN5O/c17-16(18,19)14-21-13(11-1-3-12(20)4-2-11)22-15(23-14)25-7-5-24(6-8-25)9-10-26/h1-4,26H,5-10H2.
What are the key properties of 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 420.70 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 85472659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).