2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C10H8BrF3N2O — CID 118843867

IUPAC2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCc1c(CC#N)cnc(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O/c1-6-7(2-3-15)5-16-8(4-11)9(6)17-10(12,13)14/h5H,2,4H2,1H3
InChIKeyPHGVVUIOLXYTEN-UHFFFAOYSA-N
MW309.09 g/mol
LogP3.25
Rot. Bonds3

About 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 118843867) has the molecular formula C10H8BrF3N2O and a molecular weight of 309.09 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID118843867
Molecular FormulaC10H8BrF3N2O
Molecular Weight309.09 g/mol
Exact Mass307.98
IUPAC Name2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCc1c(CC#N)cnc(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O/c1-6-7(2-3-15)5-16-8(4-11)9(6)17-10(12,13)14/h5H,2,4H2,1H3
InChIKeyPHGVVUIOLXYTEN-UHFFFAOYSA-N
XLogP3.25
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 53.25
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

2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 130112871
2-[5-(fluoromethyl)-3-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133095951
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133095686
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
2-[5-methoxy-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134678583
2-[4-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094642
2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134659459
2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119014188
2-(bromomethyl)-5-methoxy-3-methyl-4-(trifluoromethoxy)pyridine
CID 130113320
2-[3-amino-5-(aminomethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133085802
2-[6-amino-4-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118999485

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 118843867) is 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile is Cc1c(CC#N)cnc(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is PHGVVUIOLXYTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O/c1-6-7(2-3-15)5-16-8(4-11)9(6)17-10(12,13)14/h5H,2,4H2,1H3.
What are the key properties of 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 309.09 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118843867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).