4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline

C14H12F3N3O3 — CID 133398696

IUPAC4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCOc2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)12-2-1-7-19-13(12)23-9-8-18-10-3-5-11(6-4-10)20(21)22/h1-7,18H,8-9H2
InChIKeyQTCRBFNEOKIHCL-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.50
Rot. Bonds6

About 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline

4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline (PubChem CID 133398696) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline
PubChem CID133398696
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline
SMILESO=[N+]([O-])c1ccc(NCCOc2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)12-2-1-7-19-13(12)23-9-8-18-10-3-5-11(6-4-10)20(21)22/h1-7,18H,8-9H2
InChIKeyQTCRBFNEOKIHCL-UHFFFAOYSA-N
XLogP3.50
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.50
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

5-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridin-2-amine
CID 133398666
3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
CID 133398771
5-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-2-amine
CID 133423721
6-chloro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrazin-2-amine
CID 133398708
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
N-[2-(2-methylphenoxy)ethyl]-4-nitroaniline
CID 60526977
3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
CID 122007372
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
4-N,4-N-dimethyl-2-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidine-2,4-diamine
CID 133398596
4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
CID 122032156
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 3701878

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline?
The IUPAC name of 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline (CID 133398696) is 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline.
What is the SMILES notation for 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline?
The canonical SMILES for 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline is O=[N+]([O-])c1ccc(NCCOc2ncccc2C(F)(F)F)cc1.
What is the InChIKey of 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline?
The InChIKey is QTCRBFNEOKIHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)12-2-1-7-19-13(12)23-9-8-18-10-3-5-11(6-4-10)20(21)22/h1-7,18H,8-9H2.
What are the key properties of 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline?
4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline has a molecular weight of 327.26 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline is sourced from PubChem (CID 133398696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).