3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile

C15H17F3N2O2 — CID 129380390

IUPAC3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(C[C@@H](O)C(F)(F)F)CC2)c1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)14(21)10-20-6-4-12(5-7-20)22-13-3-1-2-11(8-13)9-19/h1-3,8,12,14,21H,4-7,10H2/t14-/m1/s1
InChIKeyXVVHJAKGCYEAIZ-CQSZACIVSA-N
MW314.31 g/mol
LogP2.32
Rot. Bonds4

About 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile

3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 129380390) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
PubChem CID129380390
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(C[C@@H](O)C(F)(F)F)CC2)c1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)14(21)10-20-6-4-12(5-7-20)22-13-3-1-2-11(8-13)9-19/h1-3,8,12,14,21H,4-7,10H2/t14-/m1/s1
InChIKeyXVVHJAKGCYEAIZ-CQSZACIVSA-N
XLogP2.32
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
CID 111102144
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-[(3-cyclopropyloxyphenyl)-hydroxymethyl]benzonitrile
CID 114520992
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 54761719
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
3-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052718
3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 53464112
3-[1-[2-(1-hydroxycyclopentyl)acetyl]piperidin-4-yl]oxybenzonitrile
CID 111538092
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166747193
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile (CID 129380390) is 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile is N#Cc1cccc(OC2CCN(C[C@@H](O)C(F)(F)F)CC2)c1.
What is the InChIKey of 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is XVVHJAKGCYEAIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)14(21)10-20-6-4-12(5-7-20)22-13-3-1-2-11(8-13)9-19/h1-3,8,12,14,21H,4-7,10H2/t14-/m1/s1.
What are the key properties of 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile?
3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 314.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 129380390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).