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

C18H16F3N3O2 — CID 73389073

IUPAC2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CCCC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)17(25)12-5-3-4-11(8-12)13-9-14-16(23-26-22-14)15(10-13)24-6-1-2-7-24/h3-5,8-10,17,25H,1-2,6-7H2
InChIKeyFEJNVCUGLYTWGH-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.09
Rot. Bonds3

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

2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol (PubChem CID 73389073) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol
PubChem CID73389073
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CCCC3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O2/c19-18(20,21)17(25)12-5-3-4-11(8-12)13-9-14-16(23-26-22-14)15(10-13)24-6-1-2-7-24/h3-5,8-10,17,25H,1-2,6-7H2
InChIKeyFEJNVCUGLYTWGH-UHFFFAOYSA-N
XLogP4.09
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.09
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-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol (CID 73389073) is 2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol is OC(c1cccc(-c2cc(N3CCCC3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
The InChIKey is FEJNVCUGLYTWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c19-18(20,21)17(25)12-5-3-4-11(8-12)13-9-14-16(23-26-22-14)15(10-13)24-6-1-2-7-24/h3-5,8-10,17,25H,1-2,6-7H2.
What are the key properties of 2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol?
2,2,2-trifluoro-1-[3-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol has a molecular weight of 363.34 g/mol, XLogP of 4.09, 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-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol is sourced from PubChem (CID 73389073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).