3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile

C16H12F2N2O — CID 81285817

IUPAC3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile
SMILESN#Cc1cc(F)c(Oc2cccc3c2NCCC3)c(F)c1
InChIInChI=1S/C16H12F2N2O/c17-12-7-10(9-19)8-13(18)16(12)21-14-5-1-3-11-4-2-6-20-15(11)14/h1,3,5,7-8,20H,2,4,6H2
InChIKeyABSGMZMYGMETPO-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.99
Rot. Bonds2

About 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile

3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile (PubChem CID 81285817) has the molecular formula C16H12F2N2O and a molecular weight of 286.28 g/mol. Its IUPAC name is 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile
PubChem CID81285817
Molecular FormulaC16H12F2N2O
Molecular Weight286.28 g/mol
Exact Mass286.09
IUPAC Name3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile
SMILESN#Cc1cc(F)c(Oc2cccc3c2NCCC3)c(F)c1
InChIInChI=1S/C16H12F2N2O/c17-12-7-10(9-19)8-13(18)16(12)21-14-5-1-3-11-4-2-6-20-15(11)14/h1,3,5,7-8,20H,2,4,6H2
InChIKeyABSGMZMYGMETPO-UHFFFAOYSA-N
XLogP3.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile (CID 81285817) is 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile is N#Cc1cc(F)c(Oc2cccc3c2NCCC3)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile?
The InChIKey is ABSGMZMYGMETPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O/c17-12-7-10(9-19)8-13(18)16(12)21-14-5-1-3-11-4-2-6-20-15(11)14/h1,3,5,7-8,20H,2,4,6H2.
What are the key properties of 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile?
3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile has a molecular weight of 286.28 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxy)benzonitrile is sourced from PubChem (CID 81285817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).