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

C9H3F6IN2O — CID 134667886

IUPAC2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(I)c(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C9H3F6IN2O/c10-8(11,12)4-3-6(19-9(13,14)15)5(1-2-17)18-7(4)16/h3H,1H2
InChIKeyNQUBRLFRYHKDSD-UHFFFAOYSA-N
MW396.03 g/mol
LogP3.67
Rot. Bonds2

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

2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 134667886) has the molecular formula C9H3F6IN2O and a molecular weight of 396.03 g/mol. Its IUPAC name is 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID134667886
Molecular FormulaC9H3F6IN2O
Molecular Weight396.03 g/mol
Exact Mass395.92
IUPAC Name2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1nc(I)c(C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C9H3F6IN2O/c10-8(11,12)4-3-6(19-9(13,14)15)5(1-2-17)18-7(4)16/h3H,1H2
InChIKeyNQUBRLFRYHKDSD-UHFFFAOYSA-N
XLogP3.67
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.03
LogP ≤ 53.67
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-amino-3-(aminomethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118996718
6-amino-2-(cyanomethyl)-5-(trifluoromethoxy)pyridine-3-carbonitrile
CID 118994523
2-[3-(aminomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134667935
2-[6-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118836861
2-[5-(fluoromethyl)-6-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682687
2-[5-fluoro-6-nitro-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134664833
2-[3-iodo-6-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134678939
2-[3-methoxy-6-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134668297
2-[6-fluoro-3-hydroxy-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134658688
2-[6-(difluoromethyl)-3-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118809568
2-[3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 130046963
2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116

Frequently Asked Questions

What is the IUPAC name of 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (CID 134667886) is 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is N#CCc1nc(I)c(C(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is NQUBRLFRYHKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6IN2O/c10-8(11,12)4-3-6(19-9(13,14)15)5(1-2-17)18-7(4)16/h3H,1H2.
What are the key properties of 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile has a molecular weight of 396.03 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-iodo-3-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134667886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).