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

C8H4F3IN2 — CID 130980173

IUPAC2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(I)cncc1C(F)(F)F
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)6-3-14-4-7(12)5(6)1-2-13/h3-4H,1H2
InChIKeyGKUOAXGWURUZGF-UHFFFAOYSA-N
MW312.03 g/mol
LogP2.77
Rot. Bonds1

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

2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 130980173) has the molecular formula C8H4F3IN2 and a molecular weight of 312.03 g/mol. Its IUPAC name is 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID130980173
Molecular FormulaC8H4F3IN2
Molecular Weight312.03 g/mol
Exact Mass311.94
IUPAC Name2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(I)cncc1C(F)(F)F
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)6-3-14-4-7(12)5(6)1-2-13/h3-4H,1H2
InChIKeyGKUOAXGWURUZGF-UHFFFAOYSA-N
XLogP2.77
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.03
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 131143629
2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130849546
2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095159
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843000
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133100436
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134663062
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
2-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 131169285
2-[4-bromo-3-iodo-5-(trifluoromethyl)phenyl]acetonitrile
CID 171007463
3-iodo-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 130981842
2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119003826
5-(cyanomethyl)-4,6-bis(trifluoromethyl)pyridine-2-carbonitrile
CID 169121666

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 130980173) is 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1c(I)cncc1C(F)(F)F.
What is the InChIKey of 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is GKUOAXGWURUZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2/c9-8(10,11)6-3-14-4-7(12)5(6)1-2-13/h3-4H,1H2.
What are the key properties of 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 312.03 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 130980173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).