2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile

C11H10F3N3O3 — CID 104717890

IUPAC2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1cccc(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)7-20-5-4-16-9-3-1-2-8(6-15)10(9)17(18)19/h1-3,16H,4-5,7H2
InChIKeyHNUCRNLCHJMHRJ-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.46
Rot. Bonds6

About 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile

2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile (PubChem CID 104717890) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
PubChem CID104717890
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Name2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
SMILESN#Cc1cccc(NCCOCC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O3/c12-11(13,14)7-20-5-4-16-9-3-1-2-8(6-15)10(9)17(18)19/h1-3,16H,4-5,7H2
InChIKeyHNUCRNLCHJMHRJ-UHFFFAOYSA-N
XLogP2.46
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 63827205
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60971159
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(trifluoromethyl)aniline
CID 61492201
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 114332529

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The IUPAC name of 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile (CID 104717890) is 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile.
What is the SMILES notation for 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The canonical SMILES for 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile is N#Cc1cccc(NCCOCC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
The InChIKey is HNUCRNLCHJMHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c12-11(13,14)7-20-5-4-16-9-3-1-2-8(6-15)10(9)17(18)19/h1-3,16H,4-5,7H2.
What are the key properties of 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile?
2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile has a molecular weight of 289.21 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile is sourced from PubChem (CID 104717890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).