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

C16H19F3N4O2 — CID 123934128

IUPAC2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol
SMILESOC(c1cc(N2CC(CN3CCCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)15(24)11-5-12-14(21-25-20-12)13(6-11)23-8-10(9-23)7-22-3-1-2-4-22/h5-6,10,15,24H,1-4,7-9H2
InChIKeyPYBQYRPIHNESRF-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.35
Rot. Bonds4

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

2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol (PubChem CID 123934128) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol
PubChem CID123934128
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol
SMILESOC(c1cc(N2CC(CN3CCCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)15(24)11-5-12-14(21-25-20-12)13(6-11)23-8-10(9-23)7-22-3-1-2-4-22/h5-6,10,15,24H,1-4,7-9H2
InChIKeyPYBQYRPIHNESRF-UHFFFAOYSA-N
XLogP2.35
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol (CID 123934128) is 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol is OC(c1cc(N2CC(CN3CCCC3)C2)c2nonc2c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol?
The InChIKey is PYBQYRPIHNESRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c17-16(18,19)15(24)11-5-12-14(21-25-20-12)13(6-11)23-8-10(9-23)7-22-3-1-2-4-22/h5-6,10,15,24H,1-4,7-9H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol?
2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol has a molecular weight of 356.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]ethanol is sourced from PubChem (CID 123934128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).