2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol

C15H13F3N2O3 — CID 47051887

IUPAC2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(NCC(O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)12-8-11(20(22)23)6-7-13(12)19-9-14(21)10-4-2-1-3-5-10/h1-8,14,19,21H,9H2
InChIKeyAZYQZTXOAWXJOT-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.76
Rot. Bonds5

About 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol

2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol (PubChem CID 47051887) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
PubChem CID47051887
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(NCC(O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c16-15(17,18)12-8-11(20(22)23)6-7-13(12)19-9-14(21)10-4-2-1-3-5-10/h1-8,14,19,21H,9H2
InChIKeyAZYQZTXOAWXJOT-UHFFFAOYSA-N
XLogP3.76
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.76
H-Bond Donors ≤ 52
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

(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7395085
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol?
The IUPAC name of 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol (CID 47051887) is 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol.
What is the SMILES notation for 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol?
The canonical SMILES for 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol is O=[N+]([O-])c1ccc(NCC(O)c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol?
The InChIKey is AZYQZTXOAWXJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c16-15(17,18)12-8-11(20(22)23)6-7-13(12)19-9-14(21)10-4-2-1-3-5-10/h1-8,14,19,21H,9H2.
What are the key properties of 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol?
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol has a molecular weight of 326.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol is sourced from PubChem (CID 47051887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).