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

C10H8BrF3N2O — CID 133095686

IUPAC2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESCc1cnc(CC#N)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H8BrF3N2O/c1-6-5-16-8(2-3-15)9(7(6)4-11)17-10(12,13)14/h5H,2,4H2,1H3
InChIKeyNBKBEONEPDPOPC-UHFFFAOYSA-N
MW309.09 g/mol
LogP3.25
Rot. Bonds3

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

2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 133095686) has the molecular formula C10H8BrF3N2O and a molecular weight of 309.09 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID133095686
Molecular FormulaC10H8BrF3N2O
Molecular Weight309.09 g/mol
Exact Mass307.98
IUPAC Name2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESCc1cnc(CC#N)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H8BrF3N2O/c1-6-5-16-8(2-3-15)9(7(6)4-11)17-10(12,13)14/h5H,2,4H2,1H3
InChIKeyNBKBEONEPDPOPC-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-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118843867
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-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279
2-[2-(aminomethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118803257
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
2-[4-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133095823
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118804476
2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659144
2-[3-amino-5-(aminomethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133085802
2-[2-(aminomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118853894
2-[4-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094642

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 133095686) is 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile is Cc1cnc(CC#N)c(OC(F)(F)F)c1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is NBKBEONEPDPOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O/c1-6-5-16-8(2-3-15)9(7(6)4-11)17-10(12,13)14/h5H,2,4H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-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-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133095686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).