2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol

C9H9F3N2O3 — CID 54531347

IUPAC2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
SMILESNc1c(C(F)(F)F)ccc(CCO)c1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)6-2-1-5(3-4-15)8(7(6)13)14(16)17/h1-2,15H,3-4,13H2
InChIKeyYWTYNBRSJSZDED-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.73
Rot. Bonds3

About 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol

2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol (PubChem CID 54531347) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
PubChem CID54531347
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol
SMILESNc1c(C(F)(F)F)ccc(CCO)c1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O3/c10-9(11,12)6-2-1-5(3-4-15)8(7(6)13)14(16)17/h1-2,15H,3-4,13H2
InChIKeyYWTYNBRSJSZDED-UHFFFAOYSA-N
XLogP1.73
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.73
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'}

Analyze 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-4-ethyl-2-nitrophenyl)ethanol
CID 142998894
[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
CID 134638914
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915
[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
CID 171011627
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
2-amino-6-(2-hydroxyethyl)-3-nitrophenol
CID 67031897
2-[N-(2-hydroxyethyl)-2,3-dinitro-4-(trifluoromethyl)anilino]ethanol
CID 21147509
3-amino-2-nitro-6-(trifluoromethyl)benzenethiol
CID 70181204
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
6-(2-hydroxyethyl)-5-nitrochromen-2-one
CID 59776451
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol (CID 54531347) is 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol is Nc1c(C(F)(F)F)ccc(CCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is YWTYNBRSJSZDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-9(11,12)6-2-1-5(3-4-15)8(7(6)13)14(16)17/h1-2,15H,3-4,13H2.
What are the key properties of 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol?
2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 250.18 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-nitro-4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 54531347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).