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

C9H6Cl2F2N2 — CID 130075523

IUPAC2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(C(F)F)c(CCl)c1Cl
InChIInChI=1S/C9H6Cl2F2N2/c10-3-5-6(9(12)13)4-15-7(1-2-14)8(5)11/h4,9H,1,3H2
InChIKeyWHXXXYODALEKCP-UHFFFAOYSA-N
MW251.06 g/mol
LogP3.48
Rot. Bonds3

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

2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 130075523) has the molecular formula C9H6Cl2F2N2 and a molecular weight of 251.06 g/mol. Its IUPAC name is 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID130075523
Molecular FormulaC9H6Cl2F2N2
Molecular Weight251.06 g/mol
Exact Mass249.99
IUPAC Name2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(C(F)F)c(CCl)c1Cl
InChIInChI=1S/C9H6Cl2F2N2/c10-3-5-6(9(12)13)4-15-7(1-2-14)8(5)11/h4,9H,1,3H2
InChIKeyWHXXXYODALEKCP-UHFFFAOYSA-N
XLogP3.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
CID 130087437
2-[3-bromo-4-chloro-5-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130108175
2-[4-(chloromethyl)-3-(difluoromethyl)-5-methyl-2-pyridinyl]acetonitrile
CID 130090393
2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
CID 130087449
2-[3-chloro-5-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130095597
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
2-[3-bromo-2-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130070225
2-[3-(bromomethyl)-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetonitrile
CID 130081790
2-[3-chloro-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
CID 134674914
2-[3-bromo-5-(difluoromethyl)-4-fluoro-2-pyridinyl]acetonitrile
CID 130109640
2-[4-bromo-5-(difluoromethyl)-3-iodo-2-pyridinyl]acetonitrile
CID 118804825
2-[5-(difluoromethyl)-4-fluoro-3-hydroxy-2-pyridinyl]acetonitrile
CID 130079552

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile (CID 130075523) is 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile is N#CCc1ncc(C(F)F)c(CCl)c1Cl.
What is the InChIKey of 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is WHXXXYODALEKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2N2/c10-3-5-6(9(12)13)4-15-7(1-2-14)8(5)11/h4,9H,1,3H2.
What are the key properties of 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile?
2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile has a molecular weight of 251.06 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 130075523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).