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

C11H13F3N2O3 — CID 64536993

IUPAC2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
SMILESCC(C)(N)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-10(2,15)6-19-7-3-4-9(16(17)18)8(5-7)11(12,13)14/h3-5H,6,15H2,1-2H3
InChIKeyYAFVXHZLJGVUOZ-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.73
Rot. Bonds4

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

2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine (PubChem CID 64536993) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
PubChem CID64536993
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
SMILESCC(C)(N)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O3/c1-10(2,15)6-19-7-3-4-9(16(17)18)8(5-7)11(12,13)14/h3-5H,6,15H2,1-2H3
InChIKeyYAFVXHZLJGVUOZ-UHFFFAOYSA-N
XLogP2.73
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.73
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-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine?
The IUPAC name of 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine (CID 64536993) is 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine?
The canonical SMILES for 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine is CC(C)(N)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine?
The InChIKey is YAFVXHZLJGVUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-10(2,15)6-19-7-3-4-9(16(17)18)8(5-7)11(12,13)14/h3-5H,6,15H2,1-2H3.
What are the key properties of 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine?
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine has a molecular weight of 278.23 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine is sourced from PubChem (CID 64536993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).