2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile

C10H5ClF6N2O — CID 134668042

IUPAC2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(OC(F)(F)F)nc(C(F)(F)F)c1CCl
InChIInChI=1S/C10H5ClF6N2O/c11-4-6-5(1-2-18)3-7(20-10(15,16)17)19-8(6)9(12,13)14/h3H,1,4H2
InChIKeyQSESNMGFWVLFMG-UHFFFAOYSA-N
MW318.60 g/mol
LogP3.80
Rot. Bonds3

About 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile

2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 134668042) has the molecular formula C10H5ClF6N2O and a molecular weight of 318.60 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID134668042
Molecular FormulaC10H5ClF6N2O
Molecular Weight318.60 g/mol
Exact Mass318.00
IUPAC Name2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(OC(F)(F)F)nc(C(F)(F)F)c1CCl
InChIInChI=1S/C10H5ClF6N2O/c11-4-6-5(1-2-18)3-7(20-10(15,16)17)19-8(6)9(12,13)14/h3H,1,4H2
InChIKeyQSESNMGFWVLFMG-UHFFFAOYSA-N
XLogP3.80
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 53.80
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

3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 134675956
2-[3-(chloromethyl)-6-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 133094313
2-[2-(chloromethyl)-4-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118827115
2-[3-hydroxy-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 130112096
2-[2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843848
[3-(bromomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanol
CID 134679011
[3-(aminomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanol
CID 134670747
2-[3-(aminomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134671444
2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134671106
2-[2-(chloromethyl)-6-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118821184
4-(aminomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-3-amine
CID 133086394
3-(aminomethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-4-amine
CID 118823698

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 134668042) is 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1cc(OC(F)(F)F)nc(C(F)(F)F)c1CCl.
What is the InChIKey of 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is QSESNMGFWVLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6N2O/c11-4-6-5(1-2-18)3-7(20-10(15,16)17)19-8(6)9(12,13)14/h3H,1,4H2.
What are the key properties of 2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 318.60 g/mol, XLogP of 3.80, 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-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134668042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).