4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile

C12H12F4N2O — CID 107166910

IUPAC4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNCCOCC(F)F)c(F)c1
InChIInChI=1S/C12H12F4N2O/c13-10-3-8(5-17)4-11(14)9(10)6-18-1-2-19-7-12(15)16/h3-4,12,18H,1-2,6-7H2
InChIKeyUWIGOEGXVSVUDE-UHFFFAOYSA-N
MW276.23 g/mol
LogP2.21
Rot. Bonds7

About 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile

4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107166910) has the molecular formula C12H12F4N2O and a molecular weight of 276.23 g/mol. Its IUPAC name is 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
PubChem CID107166910
Molecular FormulaC12H12F4N2O
Molecular Weight276.23 g/mol
Exact Mass276.09
IUPAC Name4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNCCOCC(F)F)c(F)c1
InChIInChI=1S/C12H12F4N2O/c13-10-3-8(5-17)4-11(14)9(10)6-18-1-2-19-7-12(15)16/h3-4,12,18H,1-2,6-7H2
InChIKeyUWIGOEGXVSVUDE-UHFFFAOYSA-N
XLogP2.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
CID 107038407
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166852
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 103081001
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
2-(2,2-difluoroethoxy)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103081062
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile (CID 107166910) is 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(CNCCOCC(F)F)c(F)c1.
What is the InChIKey of 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is UWIGOEGXVSVUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O/c13-10-3-8(5-17)4-11(14)9(10)6-18-1-2-19-7-12(15)16/h3-4,12,18H,1-2,6-7H2.
What are the key properties of 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile?
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 276.23 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107166910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).