2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine

C11H13F3N2O3 — CID 82000597

IUPAC2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCC(CN)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O3/c1-7(5-15)6-19-10-3-2-8(11(12,13)14)4-9(10)16(17)18/h2-4,7H,5-6,15H2,1H3
InChIKeyLHYHZQVRUFDQRX-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.59
Rot. Bonds5

About 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine

2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 82000597) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID82000597
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESCC(CN)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O3/c1-7(5-15)6-19-10-3-2-8(11(12,13)14)4-9(10)16(17)18/h2-4,7H,5-6,15H2,1H3
InChIKeyLHYHZQVRUFDQRX-UHFFFAOYSA-N
XLogP2.59
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 170864800
3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
CID 103224146
5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
CID 88831829
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
sodium;ethanolate;1-ethoxy-2-nitro-4-(trifluoromethyl)benzene;2-ethoxy-5-(trifluoromethyl)aniline;1-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 160894494

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine (CID 82000597) is 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine is CC(CN)COc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is LHYHZQVRUFDQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-7(5-15)6-19-10-3-2-8(11(12,13)14)4-9(10)16(17)18/h2-4,7H,5-6,15H2,1H3.
What are the key properties of 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine?
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 278.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 82000597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).