5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol

C14H8F3NO2 — CID 171771385

IUPAC5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol
SMILES[C-]#[N+]c1cc(-c2cc(O)cc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO2/c1-18-11-3-8(2-10(6-11)14(15,16)17)9-4-12(19)7-13(20)5-9/h2-7,19-20H
InChIKeyLFKJZNKTCMHXKV-UHFFFAOYSA-N
MW279.22 g/mol
LogP4.33
Rot. Bonds1

About 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol

5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol (PubChem CID 171771385) has the molecular formula C14H8F3NO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol
PubChem CID171771385
Molecular FormulaC14H8F3NO2
Molecular Weight279.22 g/mol
Exact Mass279.05
IUPAC Name5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol
SMILES[C-]#[N+]c1cc(-c2cc(O)cc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8F3NO2/c1-18-11-3-8(2-10(6-11)14(15,16)17)9-4-12(19)7-13(20)5-9/h2-7,19-20H
InChIKeyLFKJZNKTCMHXKV-UHFFFAOYSA-N
XLogP4.33
TPSA44.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol?
The IUPAC name of 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol (CID 171771385) is 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol?
The canonical SMILES for 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol is [C-]#[N+]c1cc(-c2cc(O)cc(O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol?
The InChIKey is LFKJZNKTCMHXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO2/c1-18-11-3-8(2-10(6-11)14(15,16)17)9-4-12(19)7-13(20)5-9/h2-7,19-20H.
What are the key properties of 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol?
5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol has a molecular weight of 279.22 g/mol, XLogP of 4.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-isocyano-5-(trifluoromethyl)phenyl]benzene-1,3-diol is sourced from PubChem (CID 171771385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).