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

C9H6F3IN2O2 — CID 134664580

IUPAC2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESCOc1c(CC#N)cc(I)nc1OC(F)(F)F
InChIInChI=1S/C9H6F3IN2O2/c1-16-7-5(2-3-14)4-6(13)15-8(7)17-9(10,11)12/h4H,2H2,1H3
InChIKeyGHPCFGDZGVBHFA-UHFFFAOYSA-N
MW358.06 g/mol
LogP2.66
Rot. Bonds3

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

2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile (PubChem CID 134664580) has the molecular formula C9H6F3IN2O2 and a molecular weight of 358.06 g/mol. Its IUPAC name is 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
PubChem CID134664580
Molecular FormulaC9H6F3IN2O2
Molecular Weight358.06 g/mol
Exact Mass357.94
IUPAC Name2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESCOc1c(CC#N)cc(I)nc1OC(F)(F)F
InChIInChI=1S/C9H6F3IN2O2/c1-16-7-5(2-3-14)4-6(13)15-8(7)17-9(10,11)12/h4H,2H2,1H3
InChIKeyGHPCFGDZGVBHFA-UHFFFAOYSA-N
XLogP2.66
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.06
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134680765
2-[2-(difluoromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118803852
2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 130112883
2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134679452
2-[5-(aminomethyl)-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134670121
2-[5-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666922
2-[6-iodo-2-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134664641
2-[4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118807259
2-[2-(chloromethyl)-6-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118821184
2-[2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094978
2-[5-(aminomethyl)-2-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134670667
2-[3-(chloromethyl)-6-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 133094313

Frequently Asked Questions

What is the IUPAC name of 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile (CID 134664580) is 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile is COc1c(CC#N)cc(I)nc1OC(F)(F)F.
What is the InChIKey of 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The InChIKey is GHPCFGDZGVBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2O2/c1-16-7-5(2-3-14)4-6(13)15-8(7)17-9(10,11)12/h4H,2H2,1H3.
What are the key properties of 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile has a molecular weight of 358.06 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-iodo-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134664580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).