2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol

C16H14F3N3O2S — CID 73389075

IUPAC2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol
SMILESOC(c1ccc(-c2cc(N3CCCC3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C16H14F3N3O2S/c17-16(18,19)15(23)13-4-3-12(25-13)9-7-10-14(21-24-20-10)11(8-9)22-5-1-2-6-22/h3-4,7-8,15,23H,1-2,5-6H2
InChIKeyXFVRSOXRSHPAES-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.15
Rot. Bonds3

About 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol

2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol (PubChem CID 73389075) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol
PubChem CID73389075
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol
SMILESOC(c1ccc(-c2cc(N3CCCC3)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C16H14F3N3O2S/c17-16(18,19)15(23)13-4-3-12(25-13)9-7-10-14(21-24-20-10)11(8-9)22-5-1-2-6-22/h3-4,7-8,15,23H,1-2,5-6H2
InChIKeyXFVRSOXRSHPAES-UHFFFAOYSA-N
XLogP4.15
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.15
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-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol (CID 73389075) is 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol is OC(c1ccc(-c2cc(N3CCCC3)c3nonc3c2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol?
The InChIKey is XFVRSOXRSHPAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c17-16(18,19)15(23)13-4-3-12(25-13)9-7-10-14(21-24-20-10)11(8-9)22-5-1-2-6-22/h3-4,7-8,15,23H,1-2,5-6H2.
What are the key properties of 2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol?
2,2,2-trifluoro-1-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol has a molecular weight of 369.37 g/mol, XLogP of 4.15, 3 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-[5-(4-pyrrolidin-1-yl-2,1,3-benzoxadiazol-6-yl)thiophen-2-yl]ethanol is sourced from PubChem (CID 73389075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).