4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile

C16H22FN3O — CID 79670015

IUPAC4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile
SMILESCCCNC(C)c1c(F)cccc1N1CCOC(C#N)C1
InChIInChI=1S/C16H22FN3O/c1-3-7-19-12(2)16-14(17)5-4-6-15(16)20-8-9-21-13(10-18)11-20/h4-6,12-13,19H,3,7-9,11H2,1-2H3
InChIKeyDKVWUVPBYGDYFK-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.62
Rot. Bonds5

About 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile

4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile (PubChem CID 79670015) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile
PubChem CID79670015
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile
SMILESCCCNC(C)c1c(F)cccc1N1CCOC(C#N)C1
InChIInChI=1S/C16H22FN3O/c1-3-7-19-12(2)16-14(17)5-4-6-15(16)20-8-9-21-13(10-18)11-20/h4-6,12-13,19H,3,7-9,11H2,1-2H3
InChIKeyDKVWUVPBYGDYFK-UHFFFAOYSA-N
XLogP2.62
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(S)-1-(3-morpholinophenyl)ethanamine
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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile (CID 79670015) is 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile is CCCNC(C)c1c(F)cccc1N1CCOC(C#N)C1.
What is the InChIKey of 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile?
The InChIKey is DKVWUVPBYGDYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-3-7-19-12(2)16-14(17)5-4-6-15(16)20-8-9-21-13(10-18)11-20/h4-6,12-13,19H,3,7-9,11H2,1-2H3.
What are the key properties of 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile?
4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile has a molecular weight of 291.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-[1-(propylamino)ethyl]phenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).