N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline

C16H14F3N3O3 — CID 126694851

IUPACN-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESC=C(C)CNc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O3/c1-10(2)8-20-13-7-12(4-5-14(13)22(23)24)25-15-6-3-11(9-21-15)16(17,18)19/h3-7,9,20H,1,8H2,2H3
InChIKeyCLMLXQFTOHQBET-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.79
Rot. Bonds6

About N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline

N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (PubChem CID 126694851) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
PubChem CID126694851
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC NameN-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
SMILESC=C(C)CNc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O3/c1-10(2)8-20-13-7-12(4-5-14(13)22(23)24)25-15-6-3-11(9-21-15)16(17,18)19/h3-7,9,20H,1,8H2,2H3
InChIKeyCLMLXQFTOHQBET-UHFFFAOYSA-N
XLogP4.79
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(4-methoxy-3-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 166073857
1-methyl-7-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indazole
CID 166074042
methyl N-(ethylcarbamoyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzenecarboximidothioate
CID 70441771
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
CID 70464751
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
ethyl 2-[4-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2-(trifluoromethyl)anilino]acetate
CID 143481972
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate
CID 67922644

Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The IUPAC name of N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline (CID 126694851) is N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline.
What is the SMILES notation for N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The canonical SMILES for N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline is C=C(C)CNc1cc(Oc2ccc(C(F)(F)F)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
The InChIKey is CLMLXQFTOHQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-10(2)8-20-13-7-12(4-5-14(13)22(23)24)25-15-6-3-11(9-21-15)16(17,18)19/h3-7,9,20H,1,8H2,2H3.
What are the key properties of N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline?
N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline has a molecular weight of 353.30 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline is sourced from PubChem (CID 126694851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).