2-fluoro-4-(trichloromethoxy)benzonitrile

C8H3Cl3FNO — CID 71669287

IUPAC2-fluoro-4-(trichloromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(Cl)(Cl)Cl)cc1F
InChIInChI=1S/C8H3Cl3FNO/c9-8(10,11)14-6-2-1-5(4-13)7(12)3-6/h1-3H
InChIKeyZQUYNVJOVCPYEN-UHFFFAOYSA-N
MW254.48 g/mol
LogP3.40
Rot. Bonds1

About 2-fluoro-4-(trichloromethoxy)benzonitrile

2-fluoro-4-(trichloromethoxy)benzonitrile (PubChem CID 71669287) has the molecular formula C8H3Cl3FNO and a molecular weight of 254.48 g/mol. Its IUPAC name is 2-fluoro-4-(trichloromethoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(trichloromethoxy)benzonitrile
PubChem CID71669287
Molecular FormulaC8H3Cl3FNO
Molecular Weight254.48 g/mol
Exact Mass252.93
IUPAC Name2-fluoro-4-(trichloromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(Cl)(Cl)Cl)cc1F
InChIInChI=1S/C8H3Cl3FNO/c9-8(10,11)14-6-2-1-5(4-13)7(12)3-6/h1-3H
InChIKeyZQUYNVJOVCPYEN-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-(trichloromethoxy)benzonitrile 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-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
2-fluoro-4-(2-methylbut-3-yn-2-yloxy)benzonitrile
CID 18783109
CID 66974147
CID 66974147
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654242
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-(4-cyano-3-fluorophenoxy)-6-fluorobenzonitrile
CID 78952780
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140
4-[(6-amino-3,5-dichloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 102761068
4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
CID 107088864
4-[(3-amino-6-chloro-2-pyridinyl)oxy]-2-fluorobenzonitrile
CID 113317073

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(trichloromethoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(trichloromethoxy)benzonitrile (CID 71669287) is 2-fluoro-4-(trichloromethoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(trichloromethoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(trichloromethoxy)benzonitrile is N#Cc1ccc(OC(Cl)(Cl)Cl)cc1F.
What is the InChIKey of 2-fluoro-4-(trichloromethoxy)benzonitrile?
The InChIKey is ZQUYNVJOVCPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3FNO/c9-8(10,11)14-6-2-1-5(4-13)7(12)3-6/h1-3H.
What are the key properties of 2-fluoro-4-(trichloromethoxy)benzonitrile?
2-fluoro-4-(trichloromethoxy)benzonitrile has a molecular weight of 254.48 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(trichloromethoxy)benzonitrile is sourced from PubChem (CID 71669287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).