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

C16H18F2N2 — CID 107933828

IUPAC4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile
SMILESCN(CC1CC2CCC1C2)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C16H18F2N2/c1-20(9-13-7-10-2-3-11(13)6-10)14-5-4-12(8-19)15(17)16(14)18/h4-5,10-11,13H,2-3,6-7,9H2,1H3
InChIKeyQAFJTLFOQVYRFS-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.71
Rot. Bonds3

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

4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile (PubChem CID 107933828) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile
PubChem CID107933828
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile
SMILESCN(CC1CC2CCC1C2)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C16H18F2N2/c1-20(9-13-7-10-2-3-11(13)6-10)14-5-4-12(8-19)15(17)16(14)18/h4-5,10-11,13H,2-3,6-7,9H2,1H3
InChIKeyQAFJTLFOQVYRFS-UHFFFAOYSA-N
XLogP3.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[cyclopropylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933424
4-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-bromo-2-fluoro-N-methylaniline
CID 107532386
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2-chlorobenzonitrile
CID 63682489
(1S)-1-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorophenyl]ethanol
CID 63682288
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 63681580
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 106788229
2-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylaniline
CID 63687901
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-fluorobenzonitrile
CID 63684150
4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile
CID 107933598
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
CID 81145193
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509

Frequently Asked Questions

What is the IUPAC name of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile (CID 107933828) is 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile is CN(CC1CC2CCC1C2)c1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile?
The InChIKey is QAFJTLFOQVYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c1-20(9-13-7-10-2-3-11(13)6-10)14-5-4-12(8-19)15(17)16(14)18/h4-5,10-11,13H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile?
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile has a molecular weight of 276.33 g/mol, XLogP of 3.71, 3 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]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).