3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile

C15H14F3NO2 — CID 171956682

IUPAC3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)O3)c1
InChIInChI=1S/C15H14F3NO2/c16-15(17,18)11-4-9(8-19)3-10(5-11)14(20)6-12-1-2-13(7-14)21-12/h3-5,12-13,20H,1-2,6-7H2
InChIKeyWRMJFVIAZOIURL-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.11
Rot. Bonds1

About 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile

3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 171956682) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID171956682
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)O3)c1
InChIInChI=1S/C15H14F3NO2/c16-15(17,18)11-4-9(8-19)3-10(5-11)14(20)6-12-1-2-13(7-14)21-12/h3-5,12-13,20H,1-2,6-7H2
InChIKeyWRMJFVIAZOIURL-UHFFFAOYSA-N
XLogP3.11
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile (CID 171956682) is 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)O3)c1.
What is the InChIKey of 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is WRMJFVIAZOIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c16-15(17,18)11-4-9(8-19)3-10(5-11)14(20)6-12-1-2-13(7-14)21-12/h3-5,12-13,20H,1-2,6-7H2.
What are the key properties of 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile?
3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 297.28 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171956682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).