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

C9H3F6IN2O — CID 134663062

IUPAC2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(I)cnc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H3F6IN2O/c10-8(11,12)6-4(1-2-17)5(16)3-18-7(6)19-9(13,14)15/h3H,1H2
InChIKeyKLPVXWWLPGLETQ-UHFFFAOYSA-N
MW396.03 g/mol
LogP3.67
Rot. Bonds2

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

2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 134663062) has the molecular formula C9H3F6IN2O and a molecular weight of 396.03 g/mol. Its IUPAC name is 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID134663062
Molecular FormulaC9H3F6IN2O
Molecular Weight396.03 g/mol
Exact Mass395.92
IUPAC Name2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(I)cnc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H3F6IN2O/c10-8(11,12)6-4(1-2-17)5(16)3-18-7(6)19-9(13,14)15/h3H,1H2
InChIKeyKLPVXWWLPGLETQ-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 130092527
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667453
2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667296
5-iodo-3-methyl-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134666162
4,5-diiodo-2-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133095491
2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659144
2-[5-methoxy-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666342
2-[6-(aminomethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666816
2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 130980173
2-[5-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663767
2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130849546

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 134663062) is 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1c(I)cnc(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is KLPVXWWLPGLETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F6IN2O/c10-8(11,12)6-4(1-2-17)5(16)3-18-7(6)19-9(13,14)15/h3H,1H2.
What are the key properties of 2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-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-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134663062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).