2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol

C12H15F3N2O4 — CID 103990432

IUPAC2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
SMILESO=[N+]([O-])c1ccc(NCCCOCCO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)10-8-9(2-3-11(10)17(19)20)16-4-1-6-21-7-5-18/h2-3,8,16,18H,1,4-7H2
InChIKeyLHSNHLHDFZAOPY-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.42
Rot. Bonds8

About 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol

2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol (PubChem CID 103990432) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
PubChem CID103990432
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
SMILESO=[N+]([O-])c1ccc(NCCCOCCO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)10-8-9(2-3-11(10)17(19)20)16-4-1-6-21-7-5-18/h2-3,8,16,18H,1,4-7H2
InChIKeyLHSNHLHDFZAOPY-UHFFFAOYSA-N
XLogP2.42
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 88984035
3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol?
The IUPAC name of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol (CID 103990432) is 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol?
The canonical SMILES for 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol is O=[N+]([O-])c1ccc(NCCCOCCO)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol?
The InChIKey is LHSNHLHDFZAOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)10-8-9(2-3-11(10)17(19)20)16-4-1-6-21-7-5-18/h2-3,8,16,18H,1,4-7H2.
What are the key properties of 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol?
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol has a molecular weight of 308.26 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol is sourced from PubChem (CID 103990432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).