3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile

C15H11F3N4O3 — CID 133398771

IUPAC3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOc2ncccc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)11-2-1-5-21-14(11)25-7-6-20-12-4-3-10(9-19)8-13(12)22(23)24/h1-5,8,20H,6-7H2
InChIKeyCKCVLBXKMGJHGQ-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.37
Rot. Bonds6

About 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile

3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile (PubChem CID 133398771) has the molecular formula C15H11F3N4O3 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
PubChem CID133398771
Molecular FormulaC15H11F3N4O3
Molecular Weight352.27 g/mol
Exact Mass352.08
IUPAC Name3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCOc2ncccc2C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)11-2-1-5-21-14(11)25-7-6-20-12-4-3-10(9-19)8-13(12)22(23)24/h1-5,8,20H,6-7H2
InChIKeyCKCVLBXKMGJHGQ-UHFFFAOYSA-N
XLogP3.37
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline
CID 133398696
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
5-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridin-2-amine
CID 133398666
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
2-fluoro-6-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
CID 133398730
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
CID 34043609
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile (CID 133398771) is 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile is N#Cc1ccc(NCCOc2ncccc2C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile?
The InChIKey is CKCVLBXKMGJHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3/c16-15(17,18)11-2-1-5-21-14(11)25-7-6-20-12-4-3-10(9-19)8-13(12)22(23)24/h1-5,8,20H,6-7H2.
What are the key properties of 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile?
3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile has a molecular weight of 352.27 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile is sourced from PubChem (CID 133398771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).