2-isocyano-4-(trifluoromethoxy)aniline

C8H5F3N2O — CID 168791198

IUPAC2-isocyano-4-(trifluoromethoxy)aniline
SMILES[C-]#[N+]c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C8H5F3N2O/c1-13-7-4-5(2-3-6(7)12)14-8(9,10)11/h2-4H,12H2
InChIKeyJYXAZVGXBGFQFY-UHFFFAOYSA-N
MW202.14 g/mol
LogP2.72
Rot. Bonds1

About 2-isocyano-4-(trifluoromethoxy)aniline

2-isocyano-4-(trifluoromethoxy)aniline (PubChem CID 168791198) has the molecular formula C8H5F3N2O and a molecular weight of 202.14 g/mol. Its IUPAC name is 2-isocyano-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-isocyano-4-(trifluoromethoxy)aniline
PubChem CID168791198
Molecular FormulaC8H5F3N2O
Molecular Weight202.14 g/mol
Exact Mass202.04
IUPAC Name2-isocyano-4-(trifluoromethoxy)aniline
SMILES[C-]#[N+]c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C8H5F3N2O/c1-13-7-4-5(2-3-6(7)12)14-8(9,10)11/h2-4H,12H2
InChIKeyJYXAZVGXBGFQFY-UHFFFAOYSA-N
XLogP2.72
TPSA39.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-isocyano-4-(trifluoromethoxy)aniline 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-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
2-(difluoromethoxy)-4-(trifluoromethoxy)aniline
CID 134617226
2-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
4-(trifluoromethoxy)-2-trimethylsilyloxyaniline
CID 167735679
2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746
4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]aniline
CID 119006097
2-(cyclopropylidenemethyl)-4-(trifluoromethoxy)aniline
CID 89386220
1-N,1-N-dimethyl-4-(trifluoromethoxy)benzene-1,2-diamine
CID 171121684
2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
2-(3,4-difluorophenyl)-4-(trifluoromethoxy)aniline
CID 172676543

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-isocyano-4-(trifluoromethoxy)aniline (CID 168791198) is 2-isocyano-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-isocyano-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-isocyano-4-(trifluoromethoxy)aniline is [C-]#[N+]c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 2-isocyano-4-(trifluoromethoxy)aniline?
The InChIKey is JYXAZVGXBGFQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c1-13-7-4-5(2-3-6(7)12)14-8(9,10)11/h2-4H,12H2.
What are the key properties of 2-isocyano-4-(trifluoromethoxy)aniline?
2-isocyano-4-(trifluoromethoxy)aniline has a molecular weight of 202.14 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 168791198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).