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

C9H7F2IN2O — CID 118814830

IUPAC2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile
SMILESCOc1c(I)cnc(C(F)F)c1CC#N
InChIInChI=1S/C9H7F2IN2O/c1-15-8-5(2-3-13)7(9(10)11)14-4-6(8)12/h4,9H,2H2,1H3
InChIKeyUJURGULVNOHKPI-UHFFFAOYSA-N
MW324.07 g/mol
LogP2.70
Rot. Bonds3

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

2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile (PubChem CID 118814830) has the molecular formula C9H7F2IN2O and a molecular weight of 324.07 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile
PubChem CID118814830
Molecular FormulaC9H7F2IN2O
Molecular Weight324.07 g/mol
Exact Mass323.96
IUPAC Name2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile
SMILESCOc1c(I)cnc(C(F)F)c1CC#N
InChIInChI=1S/C9H7F2IN2O/c1-15-8-5(2-3-13)7(9(10)11)14-4-6(8)12/h4,9H,2H2,1H3
InChIKeyUJURGULVNOHKPI-UHFFFAOYSA-N
XLogP2.70
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]methanol
CID 118831773
2-[5-amino-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
CID 130106062
2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
CID 130091416
2-[4-bromo-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetonitrile
CID 118839601
2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetonitrile
CID 130068862
2-[5-bromo-2-(difluoromethyl)-4-iodo-3-pyridinyl]acetonitrile
CID 130068353
4-(chloromethyl)-2-(difluoromethyl)-5-iodo-3-methoxypyridine
CID 130085626
2-[3-chloro-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetonitrile
CID 134684682
2-[2-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118809409
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843000
2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134671786
2-[5-(difluoromethyl)-3-methoxy-4-methyl-2-pyridinyl]acetonitrile
CID 133100528

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile (CID 118814830) is 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile is COc1c(I)cnc(C(F)F)c1CC#N.
What is the InChIKey of 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile?
The InChIKey is UJURGULVNOHKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IN2O/c1-15-8-5(2-3-13)7(9(10)11)14-4-6(8)12/h4,9H,2H2,1H3.
What are the key properties of 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile?
2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile has a molecular weight of 324.07 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118814830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).