2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol

C8H6F3NO3 — CID 18752822

IUPAC2,2,2-trifluoro-1-(2-nitrophenyl)ethanol
SMILESC1=CC=C(C(=C1)C(C(F)(F)F)O)[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-3-1-2-4-6(5)12(14)15/h1-4,7,13H
InChIKeyABHAFAQMIBXHIR-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.00
Rot. Bonds1

About 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol

2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol (PubChem CID 18752822) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-nitrophenyl)ethanol.

Molecular Properties

Compound Name2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol
PubChem CID18752822
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2,2,2-trifluoro-1-(2-nitrophenyl)ethanol
SMILESC1=CC=C(C(=C1)C(C(F)(F)F)O)[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-3-1-2-4-6(5)12(14)15/h1-4,7,13H
InChIKeyABHAFAQMIBXHIR-UHFFFAOYSA-N
XLogP2.00
TPSA66.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity238

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol 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

4-Nitrobenzyl alcohol
CID 69275
2-Nitrophenethyl alcohol
CID 27054
3-Nitrobenzyl alcohol
CID 69267
2-Nitrobenzyl alcohol
CID 11923
1-(4-Nitrophenyl)glycerol
CID 102764
(2-Nitrophenyl)(phenyl)methanol
CID 555674
(1S)-1-(4-nitrophenyl)ethan-1-ol
CID 9815318
1-(2-Nitrophenyl)ethanol
CID 97851
alpha-Methyl-3-nitrobenzenemethanol
CID 223135
1-(2-Nitrophenyl)-1,2-ethanediol
CID 555358
2-Methyl-3-nitrobenzyl alcohol
CID 90289
2-[Hydroxy(4-nitrophenyl)methyl]prop-2-enenitrile
CID 10241992

Frequently Asked Questions

What is the IUPAC name of 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol?
The IUPAC name of 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol (CID 18752822) is 2,2,2-trifluoro-1-(2-nitrophenyl)ethanol.
What is the SMILES notation for 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol?
The canonical SMILES for 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol is C1=CC=C(C(=C1)C(C(F)(F)F)O)[N+](=O)[O-].
What is the InChIKey of 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol?
The InChIKey is ABHAFAQMIBXHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-3-1-2-4-6(5)12(14)15/h1-4,7,13H.
What are the key properties of 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol?
2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol has a molecular weight of 221.13 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-Trifluoro-1-(2-nitrophenyl)ethan-1-ol is sourced from PubChem (CID 18752822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).