5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C9H4BrF5N2 — CID 133107081

IUPAC5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(C(F)F)c(CBr)c1C(F)(F)F
InChIInChI=1S/C9H4BrF5N2/c10-1-5-6(9(13,14)15)4(2-16)3-17-7(5)8(11)12/h3,8H,1H2
InChIKeyODDDRAZABMCRGK-UHFFFAOYSA-N
MW315.04 g/mol
LogP3.80
Rot. Bonds2

About 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133107081) has the molecular formula C9H4BrF5N2 and a molecular weight of 315.04 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133107081
Molecular FormulaC9H4BrF5N2
Molecular Weight315.04 g/mol
Exact Mass313.95
IUPAC Name5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(C(F)F)c(CBr)c1C(F)(F)F
InChIInChI=1S/C9H4BrF5N2/c10-1-5-6(9(13,14)15)4(2-16)3-17-7(5)8(11)12/h3,8H,1H2
InChIKeyODDDRAZABMCRGK-UHFFFAOYSA-N
XLogP3.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.04
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(cyanomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 165344407
4-bromo-5-(bromomethyl)-6-(difluoromethyl)pyridine-3-carbonitrile
CID 130108825
3-(bromomethyl)-2-(difluoromethyl)-5-fluoropyridine-4-carbonitrile
CID 130076091
2-[5-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 130081776
3-(bromomethyl)-4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine
CID 130075107
5-(aminomethyl)-6-(difluoromethyl)-4-fluoropyridine-3-carbonitrile
CID 130076050
6-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carbonitrile
CID 130108796
5-(bromomethyl)-4-(difluoromethyl)-6-methylpyridine-3-carbonitrile
CID 130078238
methyl 5-cyano-2-(difluoromethyl)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 133106647
2-[2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118809433
5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106126
2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130107143

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 133107081) is 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cnc(C(F)F)c(CBr)c1C(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ODDDRAZABMCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5N2/c10-1-5-6(9(13,14)15)4(2-16)3-17-7(5)8(11)12/h3,8H,1H2.
What are the key properties of 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 315.04 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133107081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).