3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile

C17H21FN2 — CID 63682953

IUPAC3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)CC1CC2CCC1C2
InChIInChI=1S/C17H21FN2/c1-20(10-15-7-12-2-4-14(15)6-12)11-16-8-13(9-19)3-5-17(16)18/h3,5,8,12,14-15H,2,4,6-7,10-11H2,1H3
InChIKeyFVUWWIZCLCXGAD-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.57
Rot. Bonds4

About 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile

3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 63682953) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID63682953
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1cc(C#N)ccc1F)CC1CC2CCC1C2
InChIInChI=1S/C17H21FN2/c1-20(10-15-7-12-2-4-14(15)6-12)11-16-8-13(9-19)3-5-17(16)18/h3,5,8,12,14-15H,2,4,6-7,10-11H2,1H3
InChIKeyFVUWWIZCLCXGAD-UHFFFAOYSA-N
XLogP3.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 63684150
4-fluoro-3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716463
[2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 63681815
3-[[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 100684977
3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 100684988
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid
CID 63685182
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-fluorobenzonitrile
CID 62733661
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-methoxyphenol
CID 82981204
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 106788229
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 63683981
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile (CID 63682953) is 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile is CN(Cc1cc(C#N)ccc1F)CC1CC2CCC1C2.
What is the InChIKey of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is FVUWWIZCLCXGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-20(10-15-7-12-2-4-14(15)6-12)11-16-8-13(9-19)3-5-17(16)18/h3,5,8,12,14-15H,2,4,6-7,10-11H2,1H3.
What are the key properties of 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile?
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 63682953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).