4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile

C14H15FN2O2 — CID 86713532

IUPAC4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile
SMILESC[C@@H]1CN(c2c(F)cc(C#N)cc2C=O)C[C@@H](C)O1
InChIInChI=1S/C14H15FN2O2/c1-9-6-17(7-10(2)19-9)14-12(8-18)3-11(5-16)4-13(14)15/h3-4,8-10H,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyOOCMBAOYHXDBHE-NXEZZACHSA-N
MW262.28 g/mol
LogP2.12
Rot. Bonds2

About 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile (PubChem CID 86713532) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile.

Molecular Properties

Compound Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile
PubChem CID86713532
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile
SMILESC[C@@H]1CN(c2c(F)cc(C#N)cc2C=O)C[C@@H](C)O1
InChIInChI=1S/C14H15FN2O2/c1-9-6-17(7-10(2)19-9)14-12(8-18)3-11(5-16)4-13(14)15/h3-4,8-10H,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyOOCMBAOYHXDBHE-NXEZZACHSA-N
XLogP2.12
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile?
The IUPAC name of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile (CID 86713532) is 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile.
What is the SMILES notation for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile?
The canonical SMILES for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile is C[C@@H]1CN(c2c(F)cc(C#N)cc2C=O)C[C@@H](C)O1.
What is the InChIKey of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile?
The InChIKey is OOCMBAOYHXDBHE-NXEZZACHSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-9-6-17(7-10(2)19-9)14-12(8-18)3-11(5-16)4-13(14)15/h3-4,8-10H,6-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile?
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile has a molecular weight of 262.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-formylbenzonitrile is sourced from PubChem (CID 86713532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).