2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol

C9H8F3NO3 — CID 11579558

IUPAC2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESO=[N+]([O-])CC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13(15)16/h1-4,8,14H,5H2
InChIKeyDDOVIAKRVWZSOT-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.02
Rot. Bonds3

About 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol

2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 11579558) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID11579558
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESO=[N+]([O-])CC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13(15)16/h1-4,8,14H,5H2
InChIKeyDDOVIAKRVWZSOT-UHFFFAOYSA-N
XLogP2.02
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.02
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-nitro-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol (CID 11579558) is 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol is O=[N+]([O-])CC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is DDOVIAKRVWZSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13(15)16/h1-4,8,14H,5H2.
What are the key properties of 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol?
2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 235.16 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 11579558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).