2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile

C14H17FN2 — CID 113256637

IUPAC2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CC(C)N(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C14H17FN2/c1-10-5-11(2)17(8-10)9-13-6-14(15)4-3-12(13)7-16/h3-4,6,10-11H,5,8-9H2,1-2H3
InChIKeyRXRMRKKWBVECEC-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.93
Rot. Bonds2

About 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile

2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 113256637) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID113256637
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC1CC(C)N(Cc2cc(F)ccc2C#N)C1
InChIInChI=1S/C14H17FN2/c1-10-5-11(2)17(8-10)9-13-6-14(15)4-3-12(13)7-16/h3-4,6,10-11H,5,8-9H2,1-2H3
InChIKeyRXRMRKKWBVECEC-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 115644348
2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 79993584
1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745130
2-[[2-(aminomethyl)-3-methylpiperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 64765757
4-fluoro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 103275846
2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile
CID 103275030
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
CID 64763542
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982694
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982786
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile (CID 113256637) is 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile is CC1CC(C)N(Cc2cc(F)ccc2C#N)C1.
What is the InChIKey of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is RXRMRKKWBVECEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-10-5-11(2)17(8-10)9-13-6-14(15)4-3-12(13)7-16/h3-4,6,10-11H,5,8-9H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 113256637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).