N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine

C12H15F3N2O3 — CID 62348983

IUPACN-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c1-8(2)16-5-6-20-9-3-4-11(17(18)19)10(7-9)12(13,14)15/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyUPXVUFJLQFOUPP-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.99
Rot. Bonds6

About N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine

N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine (PubChem CID 62348983) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
PubChem CID62348983
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC NameN-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c1-8(2)16-5-6-20-9-3-4-11(17(18)19)10(7-9)12(13,14)15/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyUPXVUFJLQFOUPP-UHFFFAOYSA-N
XLogP2.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 69454112
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
N-[2-[4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 29080754
N-[2-[(6-nitro-3-pyridinyl)oxy]ethyl]propan-2-amine
CID 115001598
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine (CID 62348983) is N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine is CC(C)NCCOc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
The InChIKey is UPXVUFJLQFOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-8(2)16-5-6-20-9-3-4-11(17(18)19)10(7-9)12(13,14)15/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine?
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine has a molecular weight of 292.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine is sourced from PubChem (CID 62348983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).