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

C10H8BrF3N2O2 — CID 118855182

IUPAC2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1cc(OC(F)(F)F)nc(CBr)c1CC#N
InChIInChI=1S/C10H8BrF3N2O2/c1-17-8-4-9(18-10(12,13)14)16-7(5-11)6(8)2-3-15/h4H,2,5H2,1H3
InChIKeyUAVSNHOGTLFHPC-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.95
Rot. Bonds4

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

2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 118855182) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID118855182
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC Name2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1cc(OC(F)(F)F)nc(CBr)c1CC#N
InChIInChI=1S/C10H8BrF3N2O2/c1-17-8-4-9(18-10(12,13)14)16-7(5-11)6(8)2-3-15/h4H,2,5H2,1H3
InChIKeyUAVSNHOGTLFHPC-UHFFFAOYSA-N
XLogP2.95
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134681509
2-[2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843848
2-[2-(chloromethyl)-4-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118827115
2-[3-methoxy-6-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134668297
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-(aminomethyl)-4-methoxy-6-(trifluoromethoxy)pyridin-3-amine
CID 133086231
2-[4-methoxy-6-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665056
[3-iodo-4-methoxy-6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134664598
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134671001
methyl 2-[2-(aminomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668160
2-[6-(difluoromethyl)-3-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118809568
2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 118855182) is 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is COc1cc(OC(F)(F)F)nc(CBr)c1CC#N.
What is the InChIKey of 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is UAVSNHOGTLFHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c1-17-8-4-9(18-10(12,13)14)16-7(5-11)6(8)2-3-15/h4H,2,5H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 325.08 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118855182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).