3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile

C14H17FN2O — CID 43430878

IUPAC3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)CN(Cc2cc(C#N)ccc2F)CCO1
InChIInChI=1S/C14H17FN2O/c1-14(2)10-17(5-6-18-14)9-12-7-11(8-16)3-4-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyCSZUBUURGJUAPS-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.31
Rot. Bonds2

About 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile

3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile (PubChem CID 43430878) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
PubChem CID43430878
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile
SMILESCC1(C)CN(Cc2cc(C#N)ccc2F)CCO1
InChIInChI=1S/C14H17FN2O/c1-14(2)10-17(5-6-18-14)9-12-7-11(8-16)3-4-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3
InChIKeyCSZUBUURGJUAPS-UHFFFAOYSA-N
XLogP2.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile (CID 43430878) is 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile is CC1(C)CN(Cc2cc(C#N)ccc2F)CCO1.
What is the InChIKey of 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is CSZUBUURGJUAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-14(2)10-17(5-6-18-14)9-12-7-11(8-16)3-4-13(12)15/h3-4,7H,5-6,9-10H2,1-2H3.
What are the key properties of 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile?
3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylmorpholin-4-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 43430878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).