5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile

C11H10F4N2O — CID 63827205

IUPAC5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H10F4N2O/c12-9-1-2-10(8(5-9)6-16)17-3-4-18-7-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyQAVWWABPLOCCJQ-UHFFFAOYSA-N
MW262.21 g/mol
LogP2.69
Rot. Bonds5

About 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile

5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile (PubChem CID 63827205) has the molecular formula C11H10F4N2O and a molecular weight of 262.21 g/mol. Its IUPAC name is 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
PubChem CID63827205
Molecular FormulaC11H10F4N2O
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C11H10F4N2O/c12-9-1-2-10(8(5-9)6-16)17-3-4-18-7-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyQAVWWABPLOCCJQ-UHFFFAOYSA-N
XLogP2.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-cyano-4-fluoroanilino)ethoxy]acetamide
CID 106236966
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
2-(2-cyclopentyloxyethylamino)-5-fluorobenzonitrile
CID 63828077
5-fluoro-2-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 63869672
2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 104717890
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115698517
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
2-[(2,2-difluoro-2-phenylethyl)amino]-5-fluorobenzonitrile
CID 116789232
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile (CID 63827205) is 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile is N#Cc1cc(F)ccc1NCCOCC(F)(F)F.
What is the InChIKey of 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The InChIKey is QAVWWABPLOCCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O/c12-9-1-2-10(8(5-9)6-16)17-3-4-18-7-11(13,14)15/h1-2,5,17H,3-4,7H2.
What are the key properties of 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile has a molecular weight of 262.21 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 63827205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).