2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile

C17H22FN3O — CID 75426212

IUPAC2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC(CN3CCOCC3)C2)ccc1F
InChIInChI=1S/C17H22FN3O/c18-17-2-1-14(9-16(17)10-19)11-21-4-3-15(13-21)12-20-5-7-22-8-6-20/h1-2,9,15H,3-8,11-13H2
InChIKeyMQANTRUJUVLTAB-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.85
Rot. Bonds4

About 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile

2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 75426212) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID75426212
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC(CN3CCOCC3)C2)ccc1F
InChIInChI=1S/C17H22FN3O/c18-17-2-1-14(9-16(17)10-19)11-21-4-3-15(13-21)12-20-5-7-22-8-6-20/h1-2,9,15H,3-8,11-13H2
InChIKeyMQANTRUJUVLTAB-UHFFFAOYSA-N
XLogP1.85
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 75426212) is 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cc(CN2CCC(CN3CCOCC3)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is MQANTRUJUVLTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c18-17-2-1-14(9-16(17)10-19)11-21-4-3-15(13-21)12-20-5-7-22-8-6-20/h1-2,9,15H,3-8,11-13H2.
What are the key properties of 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 303.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75426212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).