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

C9H6F3NO — CID 66524021

IUPAC2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C9H6F3NO/c1-13-7-5-6(9(10,11)12)3-4-8(7)14-2/h3-5H,2H3
InChIKeySDXZAZYUFDXGHG-UHFFFAOYSA-N
MW201.15 g/mol
LogP3.26
Rot. Bonds1

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

2-isocyano-1-methoxy-4-(trifluoromethyl)benzene (PubChem CID 66524021) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
PubChem CID66524021
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C9H6F3NO/c1-13-7-5-6(9(10,11)12)3-4-8(7)14-2/h3-5H,2H3
InChIKeySDXZAZYUFDXGHG-UHFFFAOYSA-N
XLogP3.26
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-isocyano-1-methoxy-4-(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

Related Compounds

2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
[2-methoxy-4-(trifluoromethyl)phenyl]phosphane
CID 151566843
2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
CID 138985776
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
O-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315137
2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
CID 53399143
2,2,2-trifluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 83949728
1-methoxy-2-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 163970226
2-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117373100
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 123296320

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene (CID 66524021) is 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene is [C-]#[N+]c1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene?
The InChIKey is SDXZAZYUFDXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c1-13-7-5-6(9(10,11)12)3-4-8(7)14-2/h3-5H,2H3.
What are the key properties of 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene?
2-isocyano-1-methoxy-4-(trifluoromethyl)benzene has a molecular weight of 201.15 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-methoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 66524021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).