3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile

C13H15FN2O2 — CID 114249895

IUPAC3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile
SMILESCC1(O)CCNCC1Oc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O2/c1-13(17)4-5-16-8-12(13)18-11-3-2-9(7-15)6-10(11)14/h2-3,6,12,16-17H,4-5,8H2,1H3
InChIKeyLLGNMIOUFXRZEM-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.19
Rot. Bonds2

About 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile

3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile (PubChem CID 114249895) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile
PubChem CID114249895
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile
SMILESCC1(O)CCNCC1Oc1ccc(C#N)cc1F
InChIInChI=1S/C13H15FN2O2/c1-13(17)4-5-16-8-12(13)18-11-3-2-9(7-15)6-10(11)14/h2-3,6,12,16-17H,4-5,8H2,1H3
InChIKeyLLGNMIOUFXRZEM-UHFFFAOYSA-N
XLogP1.19
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Piperidin-4-yloxy)benzonitrile
CID 11241109
4-[1-(1-Hydroxypropan-2-yl)piperidin-4-yl]oxybenzonitrile
CID 11219164
2-(4-(2-Hydroxy-3-(isopropylamino)-propoxy)phenyl)acetonitrile
CID 551664
(1S)-2-(4-methylphenoxy)-1-[(2S)-piperidin-2-yl]ethanol
CID 21595420
(1S)-2-(4-methylphenoxy)-1-[(2R)-piperidin-2-yl]ethanol
CID 14201545
4-(Piperidin-4-yloxy)benzonitrile hydrochloride
CID 17832273
3-(4-Methylphenoxy)piperidine
CID 21428718
3-(3-Piperidinyloxy)benzonitrile
CID 22309128
Benzonitrile, 2-(3-piperidinyloxy)-
CID 24208857
3-Methoxy-4-(4-piperidinyloxy)benzonitrile
CID 24208869
4-(3-Piperidinyloxy)benzonitrile
CID 44721293
3-Fluoro-4-(piperidin-4-yloxy)benzonitrile hydrochloride
CID 118159316

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile?
The IUPAC name of 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile (CID 114249895) is 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile?
The canonical SMILES for 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile is CC1(O)CCNCC1Oc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile?
The InChIKey is LLGNMIOUFXRZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(17)4-5-16-8-12(13)18-11-3-2-9(7-15)6-10(11)14/h2-3,6,12,16-17H,4-5,8H2,1H3.
What are the key properties of 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile?
3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile has a molecular weight of 250.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile is sourced from PubChem (CID 114249895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).