2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

C10H8ClF3N2O — CID 133094311

IUPAC2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESCc1nc(CC#N)c(CCl)cc1OC(F)(F)F
InChIInChI=1S/C10H8ClF3N2O/c1-6-9(17-10(12,13)14)4-7(5-11)8(16-6)2-3-15/h4H,2,5H2,1H3
InChIKeyLDDDADYMPNXCAY-UHFFFAOYSA-N
MW264.63 g/mol
LogP3.09
Rot. Bonds3

About 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 133094311) has the molecular formula C10H8ClF3N2O and a molecular weight of 264.63 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID133094311
Molecular FormulaC10H8ClF3N2O
Molecular Weight264.63 g/mol
Exact Mass264.03
IUPAC Name2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESCc1nc(CC#N)c(CCl)cc1OC(F)(F)F
InChIInChI=1S/C10H8ClF3N2O/c1-6-9(17-10(12,13)14)4-7(5-11)8(16-6)2-3-15/h4H,2,5H2,1H3
InChIKeyLDDDADYMPNXCAY-UHFFFAOYSA-N
XLogP3.09
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 53.09
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-[3-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134676120
2-[5-(chloromethyl)-6-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094633
2-[6-amino-3-(aminomethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118996718
2-[3-(aminomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134667935
2-[4-(chloromethyl)-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094654
2-[6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094996
2-[5-(fluoromethyl)-6-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682687
2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134679452
2-[2-(chloromethyl)-4-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118827115
2-[3-(chloromethyl)-6-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 133094313
2-[4-methoxy-6-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665056
2-[6-(difluoromethyl)-3-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118809568

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 133094311) is 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is Cc1nc(CC#N)c(CCl)cc1OC(F)(F)F.
What is the InChIKey of 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is LDDDADYMPNXCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O/c1-6-9(17-10(12,13)14)4-7(5-11)8(16-6)2-3-15/h4H,2,5H2,1H3.
What are the key properties of 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 264.63 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 133094311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).