6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile

C9H4BrF5N2O — CID 118826916

IUPAC6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
SMILESN#Cc1cc(C(F)F)c(OC(F)(F)F)c(CBr)n1
InChIInChI=1S/C9H4BrF5N2O/c10-2-6-7(18-9(13,14)15)5(8(11)12)1-4(3-16)17-6/h1,8H,2H2
InChIKeyXVHZOFDMEQCJGM-UHFFFAOYSA-N
MW331.04 g/mol
LogP3.68
Rot. Bonds3

About 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile

6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile (PubChem CID 118826916) has the molecular formula C9H4BrF5N2O and a molecular weight of 331.04 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
PubChem CID118826916
Molecular FormulaC9H4BrF5N2O
Molecular Weight331.04 g/mol
Exact Mass329.94
IUPAC Name6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
SMILESN#Cc1cc(C(F)F)c(OC(F)(F)F)c(CBr)n1
InChIInChI=1S/C9H4BrF5N2O/c10-2-6-7(18-9(13,14)15)5(8(11)12)1-4(3-16)17-6/h1,8H,2H2
InChIKeyXVHZOFDMEQCJGM-UHFFFAOYSA-N
XLogP3.68
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.04
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
CID 119016947
2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118843950
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665188
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118804476
2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
6-(bromomethyl)-5-(difluoromethyl)pyridine-2-carbonitrile
CID 118849411
4-(difluoromethyl)-6-fluoro-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 119019491
6-(aminomethyl)-4-bromo-5-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118814478
6-(bromomethyl)-4-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine
CID 134668844
6-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 118838127
4-(difluoromethyl)-6-(hydroxymethyl)-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 133106439
6-(chloromethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118804353

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
The IUPAC name of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile (CID 118826916) is 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
The canonical SMILES for 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile is N#Cc1cc(C(F)F)c(OC(F)(F)F)c(CBr)n1.
What is the InChIKey of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
The InChIKey is XVHZOFDMEQCJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5N2O/c10-2-6-7(18-9(13,14)15)5(8(11)12)1-4(3-16)17-6/h1,8H,2H2.
What are the key properties of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile?
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile has a molecular weight of 331.04 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 118826916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).