4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile

C16H19F2N3O2 — CID 94798386

IUPAC4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile
SMILESC[C@@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@H](C)O1
InChIInChI=1S/C16H19F2N3O2/c1-10-8-21(9-11(2)23-10)15(22)3-4-20-16-13(17)5-12(7-19)6-14(16)18/h5-6,10-11,20H,3-4,8-9H2,1-2H3/t10-,11+
InChIKeySFJSJHWCDOYGHS-PHIMTYICSA-N
MW323.34 g/mol
LogP2.27
Rot. Bonds4

About 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile

4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile (PubChem CID 94798386) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile
PubChem CID94798386
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile
SMILESC[C@@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@H](C)O1
InChIInChI=1S/C16H19F2N3O2/c1-10-8-21(9-11(2)23-10)15(22)3-4-20-16-13(17)5-12(7-19)6-14(16)18/h5-6,10-11,20H,3-4,8-9H2,1-2H3/t10-,11+
InChIKeySFJSJHWCDOYGHS-PHIMTYICSA-N
XLogP2.27
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile (CID 94798386) is 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile is C[C@@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@H](C)O1.
What is the InChIKey of 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile?
The InChIKey is SFJSJHWCDOYGHS-PHIMTYICSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-10-8-21(9-11(2)23-10)15(22)3-4-20-16-13(17)5-12(7-19)6-14(16)18/h5-6,10-11,20H,3-4,8-9H2,1-2H3/t10-,11+.
What are the key properties of 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile?
4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile has a molecular weight of 323.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 94798386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).