2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile

C20H22FN3O — CID 100857897

IUPAC2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C20H22FN3O/c21-18-7-4-8-20(17(18)11-22)23-19-9-10-24(13-16(19)14-25)12-15-5-2-1-3-6-15/h1-8,16,19,23,25H,9-10,12-14H2/t16-,19-/m1/s1
InChIKeySMWOLXQORXBSDR-VQIMIIECSA-N
MW339.41 g/mol
LogP2.99
Rot. Bonds5

About 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile

2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile (PubChem CID 100857897) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile
PubChem CID100857897
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C20H22FN3O/c21-18-7-4-8-20(17(18)11-22)23-19-9-10-24(13-16(19)14-25)12-15-5-2-1-3-6-15/h1-8,16,19,23,25H,9-10,12-14H2/t16-,19-/m1/s1
InChIKeySMWOLXQORXBSDR-VQIMIIECSA-N
XLogP2.99
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile (CID 100857897) is 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N[C@@H]1CCN(Cc2ccccc2)C[C@@H]1CO.
What is the InChIKey of 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
The InChIKey is SMWOLXQORXBSDR-VQIMIIECSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-18-7-4-8-20(17(18)11-22)23-19-9-10-24(13-16(19)14-25)12-15-5-2-1-3-6-15/h1-8,16,19,23,25H,9-10,12-14H2/t16-,19-/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile has a molecular weight of 339.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-benzyl-3-(hydroxymethyl)piperidin-4-yl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 100857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).