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

C8H4F3IN2O — CID 130092527

IUPAC2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(I)ccnc1OC(F)(F)F
InChIInChI=1S/C8H4F3IN2O/c9-8(10,11)15-7-5(1-3-13)6(12)2-4-14-7/h2,4H,1H2
InChIKeyHTENGOIEEQALQF-UHFFFAOYSA-N
MW328.03 g/mol
LogP2.65
Rot. Bonds2

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

2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 130092527) has the molecular formula C8H4F3IN2O and a molecular weight of 328.03 g/mol. Its IUPAC name is 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID130092527
Molecular FormulaC8H4F3IN2O
Molecular Weight328.03 g/mol
Exact Mass327.93
IUPAC Name2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(I)ccnc1OC(F)(F)F
InChIInChI=1S/C8H4F3IN2O/c9-8(10,11)15-7-5(1-3-13)6(12)2-4-14-7/h2,4H,1H2
InChIKeyHTENGOIEEQALQF-UHFFFAOYSA-N
XLogP2.65
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.03
LogP ≤ 52.65
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

[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]methanol
CID 130092556
2-[2-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094960
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134663062
2-[6-(aminomethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666816
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667453
2-[2-(difluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118994557
2-[3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 130046963
2-[5-methoxy-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666342
2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667296
2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659144
2-[5-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663767

Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 130092527) is 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1c(I)ccnc1OC(F)(F)F.
What is the InChIKey of 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is HTENGOIEEQALQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2O/c9-8(10,11)15-7-5(1-3-13)6(12)2-4-14-7/h2,4H,1H2.
What are the key properties of 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 328.03 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130092527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).