2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol

C19H18F3N3O2 — CID 118391600

IUPAC2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CCCCC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)18(26)13-6-4-5-12(9-13)14-10-15-17(24-27-23-15)16(11-14)25-7-2-1-3-8-25/h4-6,9-11,18,26H,1-3,7-8H2
InChIKeyNWRZBUCPAUFEGW-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.48
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol

2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol (PubChem CID 118391600) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol
PubChem CID118391600
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CCCCC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)18(26)13-6-4-5-12(9-13)14-10-15-17(24-27-23-15)16(11-14)25-7-2-1-3-8-25/h4-6,9-11,18,26H,1-3,7-8H2
InChIKeyNWRZBUCPAUFEGW-UHFFFAOYSA-N
XLogP4.48
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol (CID 118391600) is 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol is OC(c1cccc(-c2cc(N3CCCCC3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
The InChIKey is NWRZBUCPAUFEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)18(26)13-6-4-5-12(9-13)14-10-15-17(24-27-23-15)16(11-14)25-7-2-1-3-8-25/h4-6,9-11,18,26H,1-3,7-8H2.
What are the key properties of 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol has a molecular weight of 377.37 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol is sourced from PubChem (CID 118391600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).