2,2,2-trifluoro-1-(3-nitrophenyl)ethanol

C8H6F3NO3 — CID 2844842

IUPAC2,2,2-trifluoro-1-(3-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H
InChIKeyBCYCXBDVLORUCU-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.19
Rot. Bonds2

About 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol

2,2,2-trifluoro-1-(3-nitrophenyl)ethanol (PubChem CID 2844842) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-nitrophenyl)ethanol
PubChem CID2844842
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2,2,2-trifluoro-1-(3-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H
InChIKeyBCYCXBDVLORUCU-UHFFFAOYSA-N
XLogP2.19
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol (CID 2844842) is 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol is O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol?
The InChIKey is BCYCXBDVLORUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H.
What are the key properties of 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol?
2,2,2-trifluoro-1-(3-nitrophenyl)ethanol has a molecular weight of 221.13 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 2844842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).