2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile

C8H4F3IN2 — CID 131054376

IUPAC2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(I)nc1C(F)(F)F
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)7-5(3-4-13)1-2-6(12)14-7/h1-2H,3H2
InChIKeyFOOQECGVCUBGAQ-UHFFFAOYSA-N
MW312.03 g/mol
LogP2.77
Rot. Bonds1

About 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 131054376) has the molecular formula C8H4F3IN2 and a molecular weight of 312.03 g/mol. Its IUPAC name is 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID131054376
Molecular FormulaC8H4F3IN2
Molecular Weight312.03 g/mol
Exact Mass311.94
IUPAC Name2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1ccc(I)nc1C(F)(F)F
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)7-5(3-4-13)1-2-6(12)14-7/h1-2H,3H2
InChIKeyFOOQECGVCUBGAQ-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118704436
2-[6-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134636914
5-(cyanomethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106427
2-[3-bromo-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704175
2-[2,6-bis[4-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 134618326
2-(2,3,4-triiodophenyl)acetonitrile
CID 141468614
N,6-diiodo-2-(trifluoromethyl)pyridin-3-amine
CID 174177845
2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130849546
2-[5-amino-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130663375
2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 131168140
4-(cyanomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carbonitrile
CID 133106941
2-[6-fluoro-2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 133089773

Frequently Asked Questions

What is the IUPAC name of 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 131054376) is 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1ccc(I)nc1C(F)(F)F.
What is the InChIKey of 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is FOOQECGVCUBGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2/c9-8(10,11)7-5(3-4-13)1-2-6(12)14-7/h1-2H,3H2.
What are the key properties of 2-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[6-iodo-2-(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-[6-iodo-2-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 131054376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).