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

C12H15F3N2O3 — CID 64573643

IUPAC2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
SMILESCCC(C)(N)COc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-3-11(2,16)7-20-10-5-4-8(17(18)19)6-9(10)12(13,14)15/h4-6H,3,7,16H2,1-2H3
InChIKeyXUKXGHVPJIGFBJ-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.12
Rot. Bonds5

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

2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine (PubChem CID 64573643) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
PubChem CID64573643
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
SMILESCCC(C)(N)COc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-3-11(2,16)7-20-10-5-4-8(17(18)19)6-9(10)12(13,14)15/h4-6H,3,7,16H2,1-2H3
InChIKeyXUKXGHVPJIGFBJ-UHFFFAOYSA-N
XLogP3.12
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.12
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-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
1-[2-(aminomethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 114491767
N-(methylcarbamoyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 48923966
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
CID 58863505
N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 60586269
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64573165
N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47771874
N-(2-methylphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47073931

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine?
The IUPAC name of 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine (CID 64573643) is 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine.
What is the SMILES notation for 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine?
The canonical SMILES for 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine is CCC(C)(N)COc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine?
The InChIKey is XUKXGHVPJIGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-3-11(2,16)7-20-10-5-4-8(17(18)19)6-9(10)12(13,14)15/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine?
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine has a molecular weight of 292.26 g/mol, XLogP of 3.12, 5 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-2-(trifluoromethyl)phenoxy]butan-2-amine is sourced from PubChem (CID 64573643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).