2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene

C9H4F5N — CID 169008633

IUPAC2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene
SMILES[C-]#[N+]Cc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H4F5N/c1-15-4-5-2-3-6(9(12,13)14)8(11)7(5)10/h2-3H,4H2
InChIKeyGJNRIBATARFJNR-UHFFFAOYSA-N
MW221.13 g/mol
LogP3.40
Rot. Bonds1

About 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene

2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene (PubChem CID 169008633) has the molecular formula C9H4F5N and a molecular weight of 221.13 g/mol. Its IUPAC name is 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene
PubChem CID169008633
Molecular FormulaC9H4F5N
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene
SMILES[C-]#[N+]Cc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C9H4F5N/c1-15-4-5-2-3-6(9(12,13)14)8(11)7(5)10/h2-3H,4H2
InChIKeyGJNRIBATARFJNR-UHFFFAOYSA-N
XLogP3.40
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-(isocyanomethyl)-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

1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
CID 121234690
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
CID 134617827
5-fluoro-2-(isocyanomethyl)-4-(trifluoromethyl)benzoic acid
CID 170542076
2,3-difluoro-4-(trifluoromethyl)aniline
CID 2735902
4-(isocyanomethyl)-2,3-bis(trifluoromethyl)benzonitrile
CID 168854550
2-(bromomethyl)-3-fluoro-1,4-bis(trifluoromethyl)benzene
CID 134623922
bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 139698449
6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
CID 19690541
(2S)-2-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]ethanol
CID 66515534

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene (CID 169008633) is 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene is [C-]#[N+]Cc1ccc(C(F)(F)F)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene?
The InChIKey is GJNRIBATARFJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5N/c1-15-4-5-2-3-6(9(12,13)14)8(11)7(5)10/h2-3H,4H2.
What are the key properties of 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene?
2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene has a molecular weight of 221.13 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 169008633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).