2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol

C9H8F3NO4 — CID 2805025

IUPAC2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCCO
InChIInChI=1S/C9H8F3NO4/c10-9(11,12)6-1-2-8(17-4-3-14)7(5-6)13(15)16/h1-2,5,14H,3-4H2
InChIKeyQKFCZKSDIIXNBZ-UHFFFAOYSA-N
MW251.16 g/mol
LogP1.98
Rot. Bonds4

About 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol

2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol (PubChem CID 2805025) has the molecular formula C9H8F3NO4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol
PubChem CID2805025
Molecular FormulaC9H8F3NO4
Molecular Weight251.16 g/mol
Exact Mass251.04
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCCO
InChIInChI=1S/C9H8F3NO4/c10-9(11,12)6-1-2-8(17-4-3-14)7(5-6)13(15)16/h1-2,5,14H,3-4H2
InChIKeyQKFCZKSDIIXNBZ-UHFFFAOYSA-N
XLogP1.98
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-4-(trifluoromethyl)phenoxy]ethanol?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol (CID 2805025) is 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCCO.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol?
The InChIKey is QKFCZKSDIIXNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4/c10-9(11,12)6-1-2-8(17-4-3-14)7(5-6)13(15)16/h1-2,5,14H,3-4H2.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol?
2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol has a molecular weight of 251.16 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenoxy]ethanol is sourced from PubChem (CID 2805025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).