3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile

C13H15FN2O — CID 117340394

IUPAC3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
SMILESCOc1c(F)cc(CC2CCCN2)cc1C#N
InChIInChI=1S/C13H15FN2O/c1-17-13-10(8-15)5-9(7-12(13)14)6-11-3-2-4-16-11/h5,7,11,16H,2-4,6H2,1H3
InChIKeyNKIKAYFJLXOVRA-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.00
Rot. Bonds3

About 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile

3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile (PubChem CID 117340394) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
PubChem CID117340394
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
SMILESCOc1c(F)cc(CC2CCCN2)cc1C#N
InChIInChI=1S/C13H15FN2O/c1-17-13-10(8-15)5-9(7-12(13)14)6-11-3-2-4-16-11/h5,7,11,16H,2-4,6H2,1H3
InChIKeyNKIKAYFJLXOVRA-UHFFFAOYSA-N
XLogP2.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117368202
2-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 117320360
2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386331
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
2,3-dimethyl-5-(piperidin-2-ylmethyl)benzonitrile
CID 117329251
2-[(4-fluoro-2,3-dimethoxy-6-methylphenyl)methyl]pyrrolidine
CID 117386317
2-[(3-fluoro-5-methoxy-4-propan-2-ylphenyl)methyl]pyrrolidine
CID 117382016
2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine
CID 84677033
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
3-fluoro-2-methoxy-5-[2-(methylamino)ethyl]benzonitrile
CID 117297397
3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117301523
2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
The IUPAC name of 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile (CID 117340394) is 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
The canonical SMILES for 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile is COc1c(F)cc(CC2CCCN2)cc1C#N.
What is the InChIKey of 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
The InChIKey is NKIKAYFJLXOVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-17-13-10(8-15)5-9(7-12(13)14)6-11-3-2-4-16-11/h5,7,11,16H,2-4,6H2,1H3.
What are the key properties of 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile?
3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile is sourced from PubChem (CID 117340394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).