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

C8H4F3IN2 — CID 130849546

IUPAC2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cncc(I)c1C(F)(F)F
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)7-5(1-2-13)3-14-4-6(7)12/h3-4H,1H2
InChIKeyDXJKGXHXSWEERB-UHFFFAOYSA-N
MW312.03 g/mol
LogP2.77
Rot. Bonds1

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

2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 130849546) has the molecular formula C8H4F3IN2 and a molecular weight of 312.03 g/mol. Its IUPAC name is 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID130849546
Molecular FormulaC8H4F3IN2
Molecular Weight312.03 g/mol
Exact Mass311.94
IUPAC Name2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cncc(I)c1C(F)(F)F
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)7-5(1-2-13)3-14-4-6(7)12/h3-4H,1H2
InChIKeyDXJKGXHXSWEERB-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-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133095159
2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 130980173
ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096650
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134663062
2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133103967
2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119014188
3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine
CID 130092435
2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 131054376
2-[5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133100295
2-[5-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666922
2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 131143629
2-[3,5-difluoro-2,4-bis(trifluoromethyl)phenyl]acetonitrile
CID 167035323

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 130849546) is 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1cncc(I)c1C(F)(F)F.
What is the InChIKey of 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is DXJKGXHXSWEERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2/c9-8(10,11)7-5(1-2-13)3-14-4-6(7)12/h3-4H,1H2.
What are the key properties of 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[5-iodo-4-(trifluoromethyl)-3-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-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130849546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).