3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile

C12H13FN2O — CID 129278036

IUPAC3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(O[C@@H]2CCNC[C@H]2F)c1
InChIInChI=1S/C12H13FN2O/c13-11-8-15-5-4-12(11)16-10-3-1-2-9(6-10)7-14/h1-3,6,11-12,15H,4-5,8H2/t11-,12-/m1/s1
InChIKeyVDFKKMKFIMGLIJ-VXGBXAGGSA-N
MW220.25 g/mol
LogP1.64
Rot. Bonds2

About 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile

3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile (PubChem CID 129278036) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile
PubChem CID129278036
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(O[C@@H]2CCNC[C@H]2F)c1
InChIInChI=1S/C12H13FN2O/c13-11-8-15-5-4-12(11)16-10-3-1-2-9(6-10)7-14/h1-3,6,11-12,15H,4-5,8H2/t11-,12-/m1/s1
InChIKeyVDFKKMKFIMGLIJ-VXGBXAGGSA-N
XLogP1.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperidin-3-yloxybenzonitrile
CID 22309128
3-(4-hydroxypyrrolidin-3-yl)oxybenzonitrile
CID 63705014
3-[(3R,4S)-3-fluoropiperidin-4-yl]oxypyridine
CID 129278225
5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118978902
3-(2-cyanocyclopentyl)oxybenzonitrile
CID 43292493
3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166747193
3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile
CID 93481139
5-(3-fluoropiperidin-4-yl)oxy-1-methylindazole
CID 139581403
(3-cyanophenyl) cyanate
CID 134259418
3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
3-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052718
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile (CID 129278036) is 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile is N#Cc1cccc(O[C@@H]2CCNC[C@H]2F)c1.
What is the InChIKey of 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The InChIKey is VDFKKMKFIMGLIJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-11-8-15-5-4-12(11)16-10-3-1-2-9(6-10)7-14/h1-3,6,11-12,15H,4-5,8H2/t11-,12-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile?
3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 129278036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).