1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene

C9H6F3NO2 — CID 155977708

IUPAC1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1ccc(N=C=O)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2/c1-15-6-2-3-8(13-5-14)7(4-6)9(10,11)12/h2-4H,1H3
InChIKeyFRAZMSPOJOFXHB-UHFFFAOYSA-N
MW217.15 g/mol
LogP2.68
Rot. Bonds2

About 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene

1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene (PubChem CID 155977708) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
PubChem CID155977708
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1ccc(N=C=O)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO2/c1-15-6-2-3-8(13-5-14)7(4-6)9(10,11)12/h2-4H,1H3
InChIKeyFRAZMSPOJOFXHB-UHFFFAOYSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene 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 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene (CID 155977708) is 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene is COc1ccc(N=C=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene?
The InChIKey is FRAZMSPOJOFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c1-15-6-2-3-8(13-5-14)7(4-6)9(10,11)12/h2-4H,1H3.
What are the key properties of 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene?
1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene has a molecular weight of 217.15 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 155977708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).