4-isocyano-2-(trifluoromethyl)phenol

C8H4F3NO — CID 59260139

IUPAC4-isocyano-2-(trifluoromethyl)phenol
SMILES[C-]#[N+]c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO/c1-12-5-2-3-7(13)6(4-5)8(9,10)11/h2-4,13H
InChIKeyZESLBICKYUTZTQ-UHFFFAOYSA-N
MW187.12 g/mol
LogP2.96
Rot. Bonds

About 4-isocyano-2-(trifluoromethyl)phenol

4-isocyano-2-(trifluoromethyl)phenol (PubChem CID 59260139) has the molecular formula C8H4F3NO and a molecular weight of 187.12 g/mol. Its IUPAC name is 4-isocyano-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-isocyano-2-(trifluoromethyl)phenol
PubChem CID59260139
Molecular FormulaC8H4F3NO
Molecular Weight187.12 g/mol
Exact Mass187.02
IUPAC Name4-isocyano-2-(trifluoromethyl)phenol
SMILES[C-]#[N+]c1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F3NO/c1-12-5-2-3-7(13)6(4-5)8(9,10)11/h2-4,13H
InChIKeyZESLBICKYUTZTQ-UHFFFAOYSA-N
XLogP2.96
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-isocyano-2-(trifluoromethyl)phenol 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

3-[4-isocyano-2-(trifluoromethyl)phenyl]pyridine
CID 88579026
4-tert-butyl-2-(trifluoromethyl)phenol
CID 12652102
2-(difluoromethoxy)-4-isocyanophenol
CID 123904131
1-(2-cyclopentylethyl)-4-isocyano-2-(trifluoromethyl)benzene
CID 140927077
1-[4-isocyano-2-(trifluoromethyl)phenyl]piperidin-4-one
CID 88579001
2-(trifluoromethyl)phenol
CID 162212145
4-[(hydroxyamino)methyl]-2-(trifluoromethyl)phenol
CID 117295399
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
5-sulfanyl-2,4-bis(trifluoromethyl)phenol
CID 119023774
2-tert-butyl-4-isocyano-1-methylbenzene
CID 159628061
4-(3-fluorophenyl)-2-(trifluoromethyl)phenol
CID 46314050
6-[4-hydroxy-3-(trifluoromethyl)phenyl]naphthalen-2-ol
CID 122191867

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-(trifluoromethyl)phenol?
The IUPAC name of 4-isocyano-2-(trifluoromethyl)phenol (CID 59260139) is 4-isocyano-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-isocyano-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-isocyano-2-(trifluoromethyl)phenol is [C-]#[N+]c1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of 4-isocyano-2-(trifluoromethyl)phenol?
The InChIKey is ZESLBICKYUTZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO/c1-12-5-2-3-7(13)6(4-5)8(9,10)11/h2-4,13H.
What are the key properties of 4-isocyano-2-(trifluoromethyl)phenol?
4-isocyano-2-(trifluoromethyl)phenol has a molecular weight of 187.12 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2-(trifluoromethyl)phenol is sourced from PubChem (CID 59260139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).