6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol

C17H24F3N3O2 — CID 70779441

IUPAC6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CNCCOC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)14-2-1-3-15(10-14)23-7-5-22(6-8-23)12-16(24)11-21-4-9-25-13-16/h1-3,10,21,24H,4-9,11-13H2
InChIKeyMYUXPNATLBFNSC-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.18
Rot. Bonds3

About 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol

6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol (PubChem CID 70779441) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
PubChem CID70779441
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CNCCOC1
InChIInChI=1S/C17H24F3N3O2/c18-17(19,20)14-2-1-3-15(10-14)23-7-5-22(6-8-23)12-16(24)11-21-4-9-25-13-16/h1-3,10,21,24H,4-9,11-13H2
InChIKeyMYUXPNATLBFNSC-UHFFFAOYSA-N
XLogP1.18
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol (CID 70779441) is 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol is OC1(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CNCCOC1.
What is the InChIKey of 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is MYUXPNATLBFNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c18-17(19,20)14-2-1-3-15(10-14)23-7-5-22(6-8-23)12-16(24)11-21-4-9-25-13-16/h1-3,10,21,24H,4-9,11-13H2.
What are the key properties of 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol?
6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 359.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70779441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).