2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile

C13H15FN2O — CID 103758584

IUPAC2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCN(Cc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C13H15FN2O/c1-13(17)4-5-16(9-13)8-10-2-3-12(14)11(6-10)7-15/h2-3,6,17H,4-5,8-9H2,1H3
InChIKeyGZTDPWLFGUGKCZ-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.65
Rot. Bonds2

About 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile

2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 103758584) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID103758584
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1(O)CCN(Cc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C13H15FN2O/c1-13(17)4-5-16(9-13)8-10-2-3-12(14)11(6-10)7-15/h2-3,6,17H,4-5,8-9H2,1H3
InChIKeyGZTDPWLFGUGKCZ-UHFFFAOYSA-N
XLogP1.65
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
1-[(3,4-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873594
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 103887242
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile (CID 103758584) is 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile is CC1(O)CCN(Cc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is GZTDPWLFGUGKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-13(17)4-5-16(9-13)8-10-2-3-12(14)11(6-10)7-15/h2-3,6,17H,4-5,8-9H2,1H3.
What are the key properties of 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile?
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103758584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).