3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile

C8H4ClF2IN2 — CID 130077383

IUPAC3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile
SMILESN#Cc1c(I)cnc(C(F)F)c1CCl
InChIInChI=1S/C8H4ClF2IN2/c9-1-4-5(2-13)6(12)3-14-7(4)8(10)11/h3,8H,1H2
InChIKeyPEQJCOGRQQRFRE-UHFFFAOYSA-N
MW328.49 g/mol
LogP3.23
Rot. Bonds2

About 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile

3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile (PubChem CID 130077383) has the molecular formula C8H4ClF2IN2 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile
PubChem CID130077383
Molecular FormulaC8H4ClF2IN2
Molecular Weight328.49 g/mol
Exact Mass327.91
IUPAC Name3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile
SMILESN#Cc1c(I)cnc(C(F)F)c1CCl
InChIInChI=1S/C8H4ClF2IN2/c9-1-4-5(2-13)6(12)3-14-7(4)8(10)11/h3,8H,1H2
InChIKeyPEQJCOGRQQRFRE-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile
CID 130077293
2-(difluoromethyl)-4-(hydroxymethyl)-5-iodopyridine-3-carbonitrile
CID 130077515
2-(difluoromethyl)-5-iodo-4-methylpyridine-3-carbonitrile
CID 130077203
4-(chloromethyl)-2-(difluoromethyl)-5-formylpyridine-3-carbonitrile
CID 130079154
4-chloro-5-(chloromethyl)-2-(difluoromethyl)pyridine-3-carbonitrile
CID 130071207
2-(difluoromethyl)-5-(hydroxymethyl)-4-iodopyridine-3-carbonitrile
CID 130077513
5-chloro-2-(difluoromethyl)-3-(hydroxymethyl)pyridine-4-carbonitrile
CID 130071262
5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106126
3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylic acid
CID 130087556
2-(difluoromethyl)-5-fluoro-4-iodopyridine-3-carbonitrile
CID 130075915
4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridin-3-ol
CID 130082698
3-(aminomethyl)-5-chloro-2-(difluoromethyl)pyridine-4-carbonitrile
CID 130071103

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile?
The IUPAC name of 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile (CID 130077383) is 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile.
What is the SMILES notation for 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile?
The canonical SMILES for 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile is N#Cc1c(I)cnc(C(F)F)c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile?
The InChIKey is PEQJCOGRQQRFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2IN2/c9-1-4-5(2-13)6(12)3-14-7(4)8(10)11/h3,8H,1H2.
What are the key properties of 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile?
3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile has a molecular weight of 328.49 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile is sourced from PubChem (CID 130077383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).