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

C9H6ClF2IN2 — CID 130087449

IUPAC2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(I)c(CCl)c1C(F)F
InChIInChI=1S/C9H6ClF2IN2/c10-3-5-6(13)4-15-7(1-2-14)8(5)9(11)12/h4,9H,1,3H2
InChIKeyJRSRWLCENIGATA-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.43
Rot. Bonds3

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

2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile (PubChem CID 130087449) has the molecular formula C9H6ClF2IN2 and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
PubChem CID130087449
Molecular FormulaC9H6ClF2IN2
Molecular Weight342.51 g/mol
Exact Mass341.92
IUPAC Name2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(I)c(CCl)c1C(F)F
InChIInChI=1S/C9H6ClF2IN2/c10-3-5-6(13)4-15-7(1-2-14)8(5)9(11)12/h4,9H,1,3H2
InChIKeyJRSRWLCENIGATA-UHFFFAOYSA-N
XLogP3.43
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethyl)-3-(difluoromethyl)-5-methyl-2-pyridinyl]acetonitrile
CID 130090393
2-[2-(bromomethyl)-3-(difluoromethyl)-5-iodo-4-pyridinyl]acetonitrile
CID 130087046
2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
CID 130087437
2-[4-(aminomethyl)-5-chloro-3-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130074972
2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130075523
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
2-[4-(bromomethyl)-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 130081801
2-[4-(difluoromethyl)-5-hydroxy-3-iodo-2-pyridinyl]acetonitrile
CID 118852004
2-[2-(chloromethyl)-3-(difluoromethyl)-5-methoxy-4-pyridinyl]acetonitrile
CID 118809936
2-chloro-3-(chloromethyl)-4-(difluoromethyl)-5-iodopyridine
CID 119014483
2-[4-amino-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 118811281
2-(chloromethyl)-4-(difluoromethyl)-5-iodo-3-(trifluoromethyl)pyridine
CID 118804340

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile (CID 130087449) is 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile is N#CCc1ncc(I)c(CCl)c1C(F)F.
What is the InChIKey of 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile?
The InChIKey is JRSRWLCENIGATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2IN2/c10-3-5-6(13)4-15-7(1-2-14)8(5)9(11)12/h4,9H,1,3H2.
What are the key properties of 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile?
2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile has a molecular weight of 342.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile is sourced from PubChem (CID 130087449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).