2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol

C8H6F3NO4 — CID 68987567

IUPAC2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol
SMILESO=[N+]([O-])c1ccc(C(O)(O)C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)7(13,14)5-1-3-6(4-2-5)12(15)16/h1-4,13-14H
InChIKeyJFVHMGYMENBNDT-UHFFFAOYSA-N
MW237.13 g/mol
LogP1.29
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol

2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol (PubChem CID 68987567) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol
PubChem CID68987567
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol
SMILESO=[N+]([O-])c1ccc(C(O)(O)C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)7(13,14)5-1-3-6(4-2-5)12(15)16/h1-4,13-14H
InChIKeyJFVHMGYMENBNDT-UHFFFAOYSA-N
XLogP1.29
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol (CID 68987567) is 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol is O=[N+]([O-])c1ccc(C(O)(O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol?
The InChIKey is JFVHMGYMENBNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c9-8(10,11)7(13,14)5-1-3-6(4-2-5)12(15)16/h1-4,13-14H.
What are the key properties of 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol?
2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol has a molecular weight of 237.13 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-nitrophenyl)ethane-1,1-diol is sourced from PubChem (CID 68987567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).