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

C10H9ClF2N2O — CID 130091416

IUPAC2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
SMILESCOc1c(C(F)F)ncc(CCl)c1CC#N
InChIInChI=1S/C10H9ClF2N2O/c1-16-9-7(2-3-14)6(4-11)5-15-8(9)10(12)13/h5,10H,2,4H2,1H3
InChIKeyOACJJOGGGUFEMW-UHFFFAOYSA-N
MW246.64 g/mol
LogP2.83
Rot. Bonds4

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

2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile (PubChem CID 130091416) has the molecular formula C10H9ClF2N2O and a molecular weight of 246.64 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
PubChem CID130091416
Molecular FormulaC10H9ClF2N2O
Molecular Weight246.64 g/mol
Exact Mass246.04
IUPAC Name2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
SMILESCOc1c(C(F)F)ncc(CCl)c1CC#N
InChIInChI=1S/C10H9ClF2N2O/c1-16-9-7(2-3-14)6(4-11)5-15-8(9)10(12)13/h5,10H,2,4H2,1H3
InChIKeyOACJJOGGGUFEMW-UHFFFAOYSA-N
XLogP2.83
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.64
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-amino-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
CID 130106062
2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile
CID 118814830
2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134671786
2-[4-bromo-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070567
2-[5-bromo-6-(difluoromethyl)-4-methoxy-3-pyridinyl]acetonitrile
CID 130068862
4-(chloromethyl)-2-(difluoromethyl)-5-iodo-3-methoxypyridine
CID 130085626
2-[3-chloro-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetonitrile
CID 134684682
2-[2-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118809409
2-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetonitrile
CID 130090379
2-[4-bromo-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetonitrile
CID 118839601
2-[2-(chloromethyl)-3-(difluoromethyl)-5-methoxy-4-pyridinyl]acetonitrile
CID 118809936
2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130099368

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile (CID 130091416) is 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile is COc1c(C(F)F)ncc(CCl)c1CC#N.
What is the InChIKey of 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile?
The InChIKey is OACJJOGGGUFEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N2O/c1-16-9-7(2-3-14)6(4-11)5-15-8(9)10(12)13/h5,10H,2,4H2,1H3.
What are the key properties of 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile?
2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile has a molecular weight of 246.64 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile is sourced from PubChem (CID 130091416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).