2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile

C12H13FN2O — CID 107923348

IUPAC2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCCN2)cc1F
InChIInChI=1S/C12H13FN2O/c13-12-6-11(4-3-9(12)7-14)16-8-10-2-1-5-15-10/h3-4,6,10,15H,1-2,5,8H2
InChIKeyDIYNKKTVJGPKFF-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.83
Rot. Bonds3

About 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile

2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile (PubChem CID 107923348) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile
PubChem CID107923348
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCCN2)cc1F
InChIInChI=1S/C12H13FN2O/c13-12-6-11(4-3-9(12)7-14)16-8-10-2-1-5-15-10/h3-4,6,10,15H,1-2,5,8H2
InChIKeyDIYNKKTVJGPKFF-UHFFFAOYSA-N
XLogP1.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chloro-3-fluorophenoxy)methyl]pyrrolidine
CID 102820220
2-bromo-4-(piperidin-2-ylmethoxy)benzonitrile
CID 107281541
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
2-fluoro-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine-3-carbonitrile
CID 54045919
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
2-fluoro-4-[(3R)-piperidin-3-yl]oxybenzonitrile
CID 86333460
2-fluoro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103143092
2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 22456719
(2R)-2-[(3,4-dichlorophenoxy)methyl]pyrrolidine
CID 102820118
3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477
2-[[(2R)-pyrrolidin-2-yl]methoxy]benzonitrile
CID 94406444
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile (CID 107923348) is 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2CCCN2)cc1F.
What is the InChIKey of 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
The InChIKey is DIYNKKTVJGPKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-12-6-11(4-3-9(12)7-14)16-8-10-2-1-5-15-10/h3-4,6,10,15H,1-2,5,8H2.
What are the key properties of 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile?
2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 107923348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).