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

C10H8ClF3N2O2 — CID 134679452

IUPAC2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1nc(OC(F)(F)F)c(CCl)cc1CC#N
InChIInChI=1S/C10H8ClF3N2O2/c1-17-8-6(2-3-15)4-7(5-11)9(16-8)18-10(12,13)14/h4H,2,5H2,1H3
InChIKeyDABRTSPXTFDDJX-UHFFFAOYSA-N
MW280.63 g/mol
LogP2.79
Rot. Bonds4

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

2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134679452) has the molecular formula C10H8ClF3N2O2 and a molecular weight of 280.63 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134679452
Molecular FormulaC10H8ClF3N2O2
Molecular Weight280.63 g/mol
Exact Mass280.02
IUPAC Name2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1nc(OC(F)(F)F)c(CCl)cc1CC#N
InChIInChI=1S/C10H8ClF3N2O2/c1-17-8-6(2-3-15)4-7(5-11)9(16-8)18-10(12,13)14/h4H,2,5H2,1H3
InChIKeyDABRTSPXTFDDJX-UHFFFAOYSA-N
XLogP2.79
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(aminomethyl)-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134670121
3-(chloromethyl)-5-(difluoromethyl)-2-methoxy-6-(trifluoromethoxy)pyridine
CID 134670580
3-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134681912
2-[2-methoxy-5-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666404
methyl 5-(chloromethyl)-6-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681784
2-[3-(chloromethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134676120
2-[5-(aminomethyl)-2-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134670667
2-[2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094978
2-[3-(chloromethyl)-6-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 133094313
2-[4-(chloromethyl)-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094654
2-[6-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133099058
2-[5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 165342409

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134679452) is 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is COc1nc(OC(F)(F)F)c(CCl)cc1CC#N.
What is the InChIKey of 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is DABRTSPXTFDDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O2/c1-17-8-6(2-3-15)4-7(5-11)9(16-8)18-10(12,13)14/h4H,2,5H2,1H3.
What are the key properties of 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 280.63 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134679452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).