3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile

C12H11F5N2O — CID 107038407

IUPAC3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H11F5N2O/c13-10-3-8(5-18)4-11(14)9(10)6-19-1-2-20-7-12(15,16)17/h3-4,19H,1-2,6-7H2
InChIKeyUTGPCISNMYWXQJ-UHFFFAOYSA-N
MW294.22 g/mol
LogP2.50
Rot. Bonds6

About 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile

3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile (PubChem CID 107038407) has the molecular formula C12H11F5N2O and a molecular weight of 294.22 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
PubChem CID107038407
Molecular FormulaC12H11F5N2O
Molecular Weight294.22 g/mol
Exact Mass294.08
IUPAC Name3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCOCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H11F5N2O/c13-10-3-8(5-18)4-11(14)9(10)6-19-1-2-20-7-12(15,16)17/h3-4,19H,1-2,6-7H2
InChIKeyUTGPCISNMYWXQJ-UHFFFAOYSA-N
XLogP2.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.50
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
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166852
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107037514
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile (CID 107038407) is 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile is N#Cc1cc(F)c(CNCCOCC(F)(F)F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile?
The InChIKey is UTGPCISNMYWXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2O/c13-10-3-8(5-18)4-11(14)9(10)6-19-1-2-20-7-12(15,16)17/h3-4,19H,1-2,6-7H2.
What are the key properties of 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile?
3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile has a molecular weight of 294.22 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107038407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).