1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

C18H27F3N2O2 — CID 3350597

IUPAC1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESCC(C)(C)OCC(O)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H27F3N2O2/c1-17(2,3)25-13-16(24)12-22-8-10-23(11-9-22)15-6-4-14(5-7-15)18(19,20)21/h4-7,16,24H,8-13H2,1-3H3
InChIKeyXHDXVNRWKUCUQQ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.00
Rot. Bonds5

About 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol

1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 3350597) has the molecular formula C18H27F3N2O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
PubChem CID3350597
Molecular FormulaC18H27F3N2O2
Molecular Weight360.42 g/mol
Exact Mass360.20
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
SMILESCC(C)(C)OCC(O)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H27F3N2O2/c1-17(2,3)25-13-16(24)12-22-8-10-23(11-9-22)15-6-4-14(5-7-15)18(19,20)21/h4-7,16,24H,8-13H2,1-3H3
InChIKeyXHDXVNRWKUCUQQ-UHFFFAOYSA-N
XLogP3.00
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol (CID 3350597) is 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is CC(C)(C)OCC(O)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is XHDXVNRWKUCUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O2/c1-17(2,3)25-13-16(24)12-22-8-10-23(11-9-22)15-6-4-14(5-7-15)18(19,20)21/h4-7,16,24H,8-13H2,1-3H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol?
1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 360.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 3350597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).