3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol

C13H9F3N2O3 — CID 22173866

IUPAC3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
SMILESNc1cccc(O)c1-c1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)12-7(3-1-5-9(12)18(20)21)11-8(17)4-2-6-10(11)19/h1-6,19H,17H2
InChIKeyUJYNUFDULLVMLU-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.57
Rot. Bonds2

About 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol

3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol (PubChem CID 22173866) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
PubChem CID22173866
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
SMILESNc1cccc(O)c1-c1cccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C13H9F3N2O3/c14-13(15,16)12-7(3-1-5-9(12)18(20)21)11-8(17)4-2-6-10(11)19/h1-6,19H,17H2
InChIKeyUJYNUFDULLVMLU-UHFFFAOYSA-N
XLogP3.57
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-nitro-2-(trifluoromethyl)benzamide
CID 131870243
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
2-nitroaniline;2,2,2-trifluoroacetic acid
CID 141456487
3-amino-2-[2-(trifluoromethyl)phenyl]phenol;boric acid;hydrochloride
CID 158666373
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
3-[3-amino-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 18793545
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
2-(4-nitrothiophen-3-yl)benzene-1,3-diamine
CID 22644261

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol (CID 22173866) is 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol is Nc1cccc(O)c1-c1cccc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol?
The InChIKey is UJYNUFDULLVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c14-13(15,16)12-7(3-1-5-9(12)18(20)21)11-8(17)4-2-6-10(11)19/h1-6,19H,17H2.
What are the key properties of 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol?
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol has a molecular weight of 298.22 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 22173866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).