2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile

C10H5ClF6N2O — CID 134671106

IUPAC2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)ncc(OC(F)(F)F)c1CCl
InChIInChI=1S/C10H5ClF6N2O/c11-3-6-5(1-2-18)8(9(12,13)14)19-4-7(6)20-10(15,16)17/h4H,1,3H2
InChIKeyGXCMMAMMTYXRQP-UHFFFAOYSA-N
MW318.60 g/mol
LogP3.80
Rot. Bonds3

About 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 134671106) has the molecular formula C10H5ClF6N2O and a molecular weight of 318.60 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID134671106
Molecular FormulaC10H5ClF6N2O
Molecular Weight318.60 g/mol
Exact Mass318.00
IUPAC Name2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)ncc(OC(F)(F)F)c1CCl
InChIInChI=1S/C10H5ClF6N2O/c11-3-6-5(1-2-18)8(9(12,13)14)19-4-7(6)20-10(15,16)17/h4H,1,3H2
InChIKeyGXCMMAMMTYXRQP-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

2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134659660
2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134668042
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134668097
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-[5-(chloromethyl)-6-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094633
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667453
2-[4-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094642
4-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)pyridin-2-amine
CID 119015246
2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134671786
4-(bromomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-3-ol
CID 134665598

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 134671106) is 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1c(C(F)(F)F)ncc(OC(F)(F)F)c1CCl.
What is the InChIKey of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is GXCMMAMMTYXRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF6N2O/c11-3-6-5(1-2-18)8(9(12,13)14)19-4-7(6)20-10(15,16)17/h4H,1,3H2.
What are the key properties of 2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-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-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134671106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).