2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C9H6F3IN2O — CID 130112871

IUPAC2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCc1c(CC#N)cnc(I)c1OC(F)(F)F
InChIInChI=1S/C9H6F3IN2O/c1-5-6(2-3-14)4-15-8(13)7(5)16-9(10,11)12/h4H,2H2,1H3
InChIKeySRYNCDZCROUXNG-UHFFFAOYSA-N
MW342.06 g/mol
LogP2.96
Rot. Bonds2

About 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 130112871) has the molecular formula C9H6F3IN2O and a molecular weight of 342.06 g/mol. Its IUPAC name is 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID130112871
Molecular FormulaC9H6F3IN2O
Molecular Weight342.06 g/mol
Exact Mass341.95
IUPAC Name2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCc1c(CC#N)cnc(I)c1OC(F)(F)F
InChIInChI=1S/C9H6F3IN2O/c1-5-6(2-3-14)4-15-8(13)7(5)16-9(10,11)12/h4H,2H2,1H3
InChIKeySRYNCDZCROUXNG-UHFFFAOYSA-N
XLogP2.96
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.06
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118843867
2-[5-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666922
2-[5-(fluoromethyl)-3-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133095951
2-[5-methoxy-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134678583
2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 130112883
2-[4-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094642
4-amino-5-(cyanomethyl)-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118818085
2-[6-amino-4-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118999485
2-[2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 133094891
2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119014188
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
2-[4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118807259

Frequently Asked Questions

What is the IUPAC name of 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 130112871) is 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile is Cc1c(CC#N)cnc(I)c1OC(F)(F)F.
What is the InChIKey of 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is SRYNCDZCROUXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2O/c1-5-6(2-3-14)4-15-8(13)7(5)16-9(10,11)12/h4H,2H2,1H3.
What are the key properties of 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 342.06 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130112871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).