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

C17H21FN2 — CID 63684150

IUPAC4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)CC1CC2CCC1C2
InChIInChI=1S/C17H21FN2/c1-20(11-16-7-12-2-4-14(16)6-12)10-15-5-3-13(9-19)8-17(15)18/h3,5,8,12,14,16H,2,4,6-7,10-11H2,1H3
InChIKeyRVJRFXBHXRDNKS-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.57
Rot. Bonds4

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

4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 63684150) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID63684150
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)CC1CC2CCC1C2
InChIInChI=1S/C17H21FN2/c1-20(11-16-7-12-2-4-14(16)6-12)10-15-5-3-13(9-19)8-17(15)18/h3,5,8,12,14,16H,2,4,6-7,10-11H2,1H3
InChIKeyRVJRFXBHXRDNKS-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

3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 63682953
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid
CID 63685182
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
[2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 63681815
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-fluorobenzonitrile
CID 62733661
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-5-methoxyphenol
CID 82981204
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 106788229

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile (CID 63684150) is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile is CN(Cc1ccc(C#N)cc1F)CC1CC2CCC1C2.
What is the InChIKey of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is RVJRFXBHXRDNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-20(11-16-7-12-2-4-14(16)6-12)10-15-5-3-13(9-19)8-17(15)18/h3,5,8,12,14,16H,2,4,6-7,10-11H2,1H3.
What are the key properties of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-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 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).