3,5-difluoro-4-piperidin-3-yloxybenzonitrile

C12H12F2N2O — CID 81286798

IUPAC3,5-difluoro-4-piperidin-3-yloxybenzonitrile
SMILESN#Cc1cc(F)c(OC2CCCNC2)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-4-8(6-15)5-11(14)12(10)17-9-2-1-3-16-7-9/h4-5,9,16H,1-3,7H2
InChIKeyQNUADLABJJPVQE-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.97
Rot. Bonds2

About 3,5-difluoro-4-piperidin-3-yloxybenzonitrile

3,5-difluoro-4-piperidin-3-yloxybenzonitrile (PubChem CID 81286798) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 3,5-difluoro-4-piperidin-3-yloxybenzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-piperidin-3-yloxybenzonitrile
PubChem CID81286798
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name3,5-difluoro-4-piperidin-3-yloxybenzonitrile
SMILESN#Cc1cc(F)c(OC2CCCNC2)c(F)c1
InChIInChI=1S/C12H12F2N2O/c13-10-4-8(6-15)5-11(14)12(10)17-9-2-1-3-16-7-9/h4-5,9,16H,1-3,7H2
InChIKeyQNUADLABJJPVQE-UHFFFAOYSA-N
XLogP1.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzonitrile
CID 86333460
(3S)-3-(2,3,4,5,6-pentafluorophenoxy)piperidine
CID 66246609
4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile
CID 81285409
3-piperidin-3-yloxybenzonitrile
CID 22309128
5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile
CID 66248002
(3R)-3-(3,5-difluorophenoxy)piperidine
CID 94586724
4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile
CID 81286522
2-fluoro-5-[[(3S)-piperidin-3-yl]oxymethyl]benzonitrile
CID 114012459
2-fluoro-4-piperidin-3-yloxyaniline
CID 89089134
3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642871
2-fluoro-4-pyrrolidin-3-yloxybenzonitrile
CID 107923350
2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
CID 107923342

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-piperidin-3-yloxybenzonitrile?
The IUPAC name of 3,5-difluoro-4-piperidin-3-yloxybenzonitrile (CID 81286798) is 3,5-difluoro-4-piperidin-3-yloxybenzonitrile.
What is the SMILES notation for 3,5-difluoro-4-piperidin-3-yloxybenzonitrile?
The canonical SMILES for 3,5-difluoro-4-piperidin-3-yloxybenzonitrile is N#Cc1cc(F)c(OC2CCCNC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-piperidin-3-yloxybenzonitrile?
The InChIKey is QNUADLABJJPVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c13-10-4-8(6-15)5-11(14)12(10)17-9-2-1-3-16-7-9/h4-5,9,16H,1-3,7H2.
What are the key properties of 3,5-difluoro-4-piperidin-3-yloxybenzonitrile?
3,5-difluoro-4-piperidin-3-yloxybenzonitrile has a molecular weight of 238.24 g/mol, XLogP of 1.97, 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-piperidin-3-yloxybenzonitrile is sourced from PubChem (CID 81286798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).