2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile

C10H9BrF2N2O — CID 130091195

IUPAC2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
SMILESCOc1cnc(CC#N)c(CBr)c1C(F)F
InChIInChI=1S/C10H9BrF2N2O/c1-16-8-5-15-7(2-3-14)6(4-11)9(8)10(12)13/h5,10H,2,4H2,1H3
InChIKeyFOFTYURWCLNJBL-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile

2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile (PubChem CID 130091195) has the molecular formula C10H9BrF2N2O and a molecular weight of 291.10 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
PubChem CID130091195
Molecular FormulaC10H9BrF2N2O
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
SMILESCOc1cnc(CC#N)c(CBr)c1C(F)F
InChIInChI=1S/C10H9BrF2N2O/c1-16-8-5-15-7(2-3-14)6(4-11)9(8)10(12)13/h5,10H,2,4H2,1H3
InChIKeyFOFTYURWCLNJBL-UHFFFAOYSA-N
XLogP2.99
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.99
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-[4-(difluoromethyl)-3-hydroxy-5-methoxy-2-pyridinyl]acetonitrile
CID 118823951
2-[3-chloro-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
CID 134674914
2-[2-(aminomethyl)-4-(difluoromethyl)-5-methoxy-3-pyridinyl]acetonitrile
CID 118836991
2-[2-(chloromethyl)-3-(difluoromethyl)-5-methoxy-4-pyridinyl]acetonitrile
CID 118809936
2-[3-(bromomethyl)-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetonitrile
CID 130081790
2-[4-(bromomethyl)-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 130081801
2-(bromomethyl)-3-(difluoromethyl)-5-methoxy-4-methylpyridine
CID 130087790
4-(bromomethyl)-3-(difluoromethyl)-2-iodo-5-methoxypyridine
CID 130085587
2-[4-bromo-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetonitrile
CID 118839601
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
2-[2-(bromomethyl)-3-(difluoromethyl)-5-fluoro-4-pyridinyl]acetonitrile
CID 130081759
2-[5-(difluoromethyl)-3,4-dimethoxy-2-pyridinyl]acetonitrile
CID 134672413

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile (CID 130091195) is 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile is COc1cnc(CC#N)c(CBr)c1C(F)F.
What is the InChIKey of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile?
The InChIKey is FOFTYURWCLNJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O/c1-16-8-5-15-7(2-3-14)6(4-11)9(8)10(12)13/h5,10H,2,4H2,1H3.
What are the key properties of 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile?
2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile has a molecular weight of 291.10 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile is sourced from PubChem (CID 130091195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).