2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine

C11H11F3N2O3 — CID 103067417

IUPAC2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O3/c1-7(5-15)6-19-10-3-2-8(11(12,13)14)4-9(10)16(17)18/h2-4H,1,5-6,15H2
InChIKeyZYEUYODNRRMULI-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.51
Rot. Bonds5

About 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine

2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 103067417) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID103067417
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F3N2O3/c1-7(5-15)6-19-10-3-2-8(11(12,13)14)4-9(10)16(17)18/h2-4H,1,5-6,15H2
InChIKeyZYEUYODNRRMULI-UHFFFAOYSA-N
XLogP2.51
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
N-(3-methyl-1,2-oxazol-5-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]acetamide
CID 99841855
N-(1-acetylpiperidin-4-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]acetamide
CID 75435434
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
CID 162372472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine (CID 103067417) is 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine is C=C(CN)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is ZYEUYODNRRMULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-7(5-15)6-19-10-3-2-8(11(12,13)14)4-9(10)16(17)18/h2-4H,1,5-6,15H2.
What are the key properties of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine?
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 276.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 103067417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).