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

C17H22FN3O — CID 97320656

IUPAC2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CC[C@H](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/t15-/m1/s1
InChIKeyMQANTRUJUVLTAB-OAHLLOKOSA-N
MW303.38 g/mol
LogP1.85
Rot. Bonds4

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

2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 97320656) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID97320656
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CC[C@H](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/t15-/m1/s1
InChIKeyMQANTRUJUVLTAB-OAHLLOKOSA-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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Related Compounds

5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
4-[[1-(1H-indazol-6-ylmethyl)pyrrolidin-3-yl]methyl]morpholine
CID 126772127
2-fluoro-5-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 107881893
2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
CID 71996072
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 97320656) is 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cc(CN2CC[C@H](CN3CCOCC3)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is MQANTRUJUVLTAB-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of 2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile?
2-fluoro-5-[[(3S)-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-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97320656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).