3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile

C17H16F2N2 — CID 60942834

IUPAC3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(Cc1c(F)cccc1F)NCc1cccc(C#N)c1
InChIInChI=1S/C17H16F2N2/c1-12(8-15-16(18)6-3-7-17(15)19)21-11-14-5-2-4-13(9-14)10-20/h2-7,9,12,21H,8,11H2,1H3
InChIKeyWHXYHQIVAYKITF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.56
Rot. Bonds5

About 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile

3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile (PubChem CID 60942834) has the molecular formula C17H16F2N2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
PubChem CID60942834
Molecular FormulaC17H16F2N2
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(Cc1c(F)cccc1F)NCc1cccc(C#N)c1
InChIInChI=1S/C17H16F2N2/c1-12(8-15-16(18)6-3-7-17(15)19)21-11-14-5-2-4-13(9-14)10-20/h2-7,9,12,21H,8,11H2,1H3
InChIKeyWHXYHQIVAYKITF-UHFFFAOYSA-N
XLogP3.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-[[[(2S)-1-(2,6-difluorophenyl)propan-2-yl]amino]methyl]phenol
CID 93362092
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
3-[(hexan-2-ylamino)methyl]benzonitrile
CID 60918563
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
4-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]phenol
CID 60943467
1-(2,6-difluorophenyl)-N-(pyridin-3-ylmethyl)propan-2-amine
CID 54864314
5-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 115675608
1-(2,6-difluorophenyl)-N-(furan-3-ylmethyl)propan-2-amine
CID 63000728
N-[(2,6-difluorophenyl)methyl]-1-phenylpropan-2-amine
CID 63010379

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile (CID 60942834) is 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile is CC(Cc1c(F)cccc1F)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile?
The InChIKey is WHXYHQIVAYKITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2/c1-12(8-15-16(18)6-3-7-17(15)19)21-11-14-5-2-4-13(9-14)10-20/h2-7,9,12,21H,8,11H2,1H3.
What are the key properties of 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile?
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 60942834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).