5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile

C12H13FN2O — CID 103533377

IUPAC5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
SMILESCOC1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C12H13FN2O/c1-16-11-4-5-15(8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11H,4-5,8H2,1H3
InChIKeyWXOPJZUXYDLTJD-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.92
Rot. Bonds2

About 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile

5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile (PubChem CID 103533377) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
PubChem CID103533377
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
SMILESCOC1CCN(c2ccc(F)cc2C#N)C1
InChIInChI=1S/C12H13FN2O/c1-16-11-4-5-15(8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11H,4-5,8H2,1H3
InChIKeyWXOPJZUXYDLTJD-UHFFFAOYSA-N
XLogP1.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
CID 113284896
3-fluoro-4-(3-methoxypyrrolidin-1-yl)aniline
CID 103530518
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025974
5-fluoro-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 63668522
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
2-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-fluorophenyl)benzonitrile
CID 67060424
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
CID 67060466
[3-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]methanamine
CID 103530728
5-fluoro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]benzonitrile
CID 75445341

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile (CID 103533377) is 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile is COC1CCN(c2ccc(F)cc2C#N)C1.
What is the InChIKey of 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile?
The InChIKey is WXOPJZUXYDLTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-16-11-4-5-15(8-11)12-3-2-10(13)6-9(12)7-14/h2-3,6,11H,4-5,8H2,1H3.
What are the key properties of 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile?
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 103533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).