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

C9H5F4IN2O — CID 134667296

IUPAC2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(OC(F)(F)F)c(I)c1CF
InChIInChI=1S/C9H5F4IN2O/c10-3-6-5(1-2-15)4-16-8(7(6)14)17-9(11,12)13/h4H,1,3H2
InChIKeyQCXVZAVHUISNHP-UHFFFAOYSA-N
MW360.05 g/mol
LogP3.12
Rot. Bonds3

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

2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134667296) has the molecular formula C9H5F4IN2O and a molecular weight of 360.05 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134667296
Molecular FormulaC9H5F4IN2O
Molecular Weight360.05 g/mol
Exact Mass359.94
IUPAC Name2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(OC(F)(F)F)c(I)c1CF
InChIInChI=1S/C9H5F4IN2O/c10-3-6-5(1-2-15)4-16-8(7(6)14)17-9(11,12)13/h4H,1,3H2
InChIKeyQCXVZAVHUISNHP-UHFFFAOYSA-N
XLogP3.12
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.05
LogP ≤ 53.12
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-[4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118807259
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667453
4-(fluoromethyl)-3-iodo-5-methyl-2-(trifluoromethoxy)pyridine
CID 118840248
2-[5-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663767
2-[5-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666922
2-[6-amino-4-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118999485
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134663062
2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
5-(fluoromethyl)-4-iodo-2-(trifluoromethoxy)pyridin-3-ol
CID 130111324
4,5-diiodo-2-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133095491
4-amino-5-(cyanomethyl)-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118818085
2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 130112871

Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134667296) is 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1cnc(OC(F)(F)F)c(I)c1CF.
What is the InChIKey of 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is QCXVZAVHUISNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4IN2O/c10-3-6-5(1-2-15)4-16-8(7(6)14)17-9(11,12)13/h4H,1,3H2.
What are the key properties of 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 360.05 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134667296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).