2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile

C8H4ClF2IN2 — CID 130073247

IUPAC2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(I)c(Cl)c1C(F)F
InChIInChI=1S/C8H4ClF2IN2/c9-6-5(7(10)11)4(1-2-13)3-14-8(6)12/h3,7H,1H2
InChIKeySKTKCMVEXYREPQ-UHFFFAOYSA-N
MW328.49 g/mol
LogP3.34
Rot. Bonds2

About 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile

2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile (PubChem CID 130073247) has the molecular formula C8H4ClF2IN2 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile
PubChem CID130073247
Molecular FormulaC8H4ClF2IN2
Molecular Weight328.49 g/mol
Exact Mass327.91
IUPAC Name2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(I)c(Cl)c1C(F)F
InChIInChI=1S/C8H4ClF2IN2/c9-6-5(7(10)11)4(1-2-13)3-14-8(6)12/h3,7H,1H2
InChIKeySKTKCMVEXYREPQ-UHFFFAOYSA-N
XLogP3.34
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.34
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-(bromomethyl)-5-chloro-4-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 118832614
3-chloro-5-(chloromethyl)-4-(difluoromethyl)-2-iodopyridine
CID 130073184
5-(cyanomethyl)-4-(difluoromethyl)-3-iodopyridine-2-carbonitrile
CID 130077459
2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130099368
2-[5-(chloromethyl)-4-(difluoromethyl)-6-methyl-3-pyridinyl]acetonitrile
CID 130090374
2-[4-(bromomethyl)-6-chloro-5-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130075171
2-[6-amino-5-bromo-4-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 119024402
2-[6-amino-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetonitrile
CID 119001800
2-[2-(difluoromethyl)-5-fluoro-6-iodo-3-pyridinyl]acetonitrile
CID 118837346
2-[6-(difluoromethyl)-4-iodo-3-pyridinyl]acetonitrile
CID 118848604
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133100436
2-[6-amino-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119006914

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile (CID 130073247) is 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile is N#CCc1cnc(I)c(Cl)c1C(F)F.
What is the InChIKey of 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
The InChIKey is SKTKCMVEXYREPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2IN2/c9-6-5(7(10)11)4(1-2-13)3-14-8(6)12/h3,7H,1H2.
What are the key properties of 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile?
2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile has a molecular weight of 328.49 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(difluoromethyl)-6-iodo-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130073247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).