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

C17H16F2N2O — CID 110897867

IUPAC4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O/c1-21(10-13-4-2-12(9-20)3-5-13)11-17(22)15-7-6-14(18)8-16(15)19/h2-8,17,22H,10-11H2,1H3
InChIKeyOMPSFVRUCMEWHC-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.00
Rot. Bonds5

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

4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile (PubChem CID 110897867) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
PubChem CID110897867
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O/c1-21(10-13-4-2-12(9-20)3-5-13)11-17(22)15-7-6-14(18)8-16(15)19/h2-8,17,22H,10-11H2,1H3
InChIKeyOMPSFVRUCMEWHC-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

4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 78916070
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
CID 110897865
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111757482
2-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]-N-propan-2-ylacetamide
CID 110897731
1-(2,4-difluorophenyl)-2-[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]ethanol
CID 111916349
1-(2-aminophenyl)-2-[(4-fluorophenyl)methyl-methylamino]ethanol
CID 62266116
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
1-(2,5-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethanol
CID 110897292
3-bromo-4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 103865813
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
1-(2,4-difluorophenyl)-3-(dimethylamino)propan-1-ol
CID 83810140
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile (CID 110897867) is 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1)CC(O)c1ccc(F)cc1F.
What is the InChIKey of 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
The InChIKey is OMPSFVRUCMEWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O/c1-21(10-13-4-2-12(9-20)3-5-13)11-17(22)15-7-6-14(18)8-16(15)19/h2-8,17,22H,10-11H2,1H3.
What are the key properties of 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile?
4-[[[2-(2,4-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 4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 110897867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).