2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile

C9H4BrF5N2O — CID 118843950

IUPAC2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
SMILESN#Cc1cc(C(F)F)nc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF5N2O/c10-2-6-7(18-9(13,14)15)4(3-16)1-5(17-6)8(11)12/h1,8H,2H2
InChIKeyQODIKZGBMXRSBY-UHFFFAOYSA-N
MW331.04 g/mol
LogP3.68
Rot. Bonds3

About 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile

2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile (PubChem CID 118843950) has the molecular formula C9H4BrF5N2O and a molecular weight of 331.04 g/mol. Its IUPAC name is 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
PubChem CID118843950
Molecular FormulaC9H4BrF5N2O
Molecular Weight331.04 g/mol
Exact Mass329.94
IUPAC Name2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
SMILESN#Cc1cc(C(F)F)nc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF5N2O/c10-2-6-7(18-9(13,14)15)4(3-16)1-5(17-6)8(11)12/h1,8H,2H2
InChIKeyQODIKZGBMXRSBY-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

3-bromo-2-(bromomethyl)-6-(difluoromethyl)pyridine-4-carbonitrile
CID 130108801
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118826916
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134671001
6-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118839308
2-(aminomethyl)-6-bromo-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 131411382
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118804476
2-[6-(difluoromethyl)-4-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133096243
4-(bromomethyl)-6-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine
CID 134660867
2-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 134662813
2-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridin-4-amine
CID 118823621
2-(chloromethyl)-6-(difluoromethyl)-4-fluoro-3-(trifluoromethoxy)pyridine
CID 134659693
ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133107798

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile?
The IUPAC name of 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile (CID 118843950) is 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile is N#Cc1cc(C(F)F)nc(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile?
The InChIKey is QODIKZGBMXRSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5N2O/c10-2-6-7(18-9(13,14)15)4(3-16)1-5(17-6)8(11)12/h1,8H,2H2.
What are the key properties of 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile?
2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-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 2-(bromomethyl)-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile is sourced from PubChem (CID 118843950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).