3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile

C17H16F2N2O — CID 110897865

IUPAC3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O/c1-21(10-13-4-2-3-12(7-13)9-20)11-17(22)14-5-6-15(18)16(19)8-14/h2-8,17,22H,10-11H2,1H3
InChIKeyOHHIXMAHQARUJX-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.00
Rot. Bonds5

About 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile

3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile (PubChem CID 110897865) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
PubChem CID110897865
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)CC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N2O/c1-21(10-13-4-2-3-12(7-13)9-20)11-17(22)14-5-6-15(18)16(19)8-14/h2-8,17,22H,10-11H2,1H3
InChIKeyOHHIXMAHQARUJX-UHFFFAOYSA-N
XLogP3.00
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]ethanol
CID 110019544
4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile
CID 43528196
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 110897730
4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
CID 110897867
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
1-(3-chlorophenyl)-2-[methyl-[(3-methylphenyl)methyl]amino]ethanol
CID 71497976
3-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 60918684
3-[[[2-(3-fluorophenyl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983081
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile (CID 110897865) is 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)CC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
The InChIKey is OHHIXMAHQARUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O/c1-21(10-13-4-2-3-12(7-13)9-20)11-17(22)14-5-6-15(18)16(19)8-14/h2-8,17,22H,10-11H2,1H3.
What are the key properties of 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile has a molecular weight of 302.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 110897865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).