2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile

C9H5F5N2O — CID 134659660

IUPAC2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)cnc(F)c1CF
InChIInChI=1S/C9H5F5N2O/c10-3-6-5(1-2-15)7(4-16-8(6)11)17-9(12,13)14/h4H,1,3H2
InChIKeyXYMLHZOKDAOZCM-UHFFFAOYSA-N
MW252.14 g/mol
LogP2.65
Rot. Bonds3

About 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile

2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile (PubChem CID 134659660) has the molecular formula C9H5F5N2O and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
PubChem CID134659660
Molecular FormulaC9H5F5N2O
Molecular Weight252.14 g/mol
Exact Mass252.03
IUPAC Name2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)cnc(F)c1CF
InChIInChI=1S/C9H5F5N2O/c10-3-6-5(1-2-15)7(4-16-8(6)11)17-9(12,13)14/h4H,1,3H2
InChIKeyXYMLHZOKDAOZCM-UHFFFAOYSA-N
XLogP2.65
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-(fluoromethyl)-4-nitro-5-(trifluoromethoxy)pyridine
CID 134664818
2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134671106
[3-bromo-2-fluoro-5-(trifluoromethoxy)-4-pyridinyl]methanamine
CID 131571676
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134668097
2-amino-3-(fluoromethyl)-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 119004128
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
2-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116
2-[4-iodo-2-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118833139
2-[2-(aminomethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118803257
2-[5-methoxy-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666342
2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667296
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile (CID 134659660) is 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile is N#CCc1c(OC(F)(F)F)cnc(F)c1CF.
What is the InChIKey of 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
The InChIKey is XYMLHZOKDAOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2O/c10-3-6-5(1-2-15)7(4-16-8(6)11)17-9(12,13)14/h4H,1,3H2.
What are the key properties of 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile?
2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile has a molecular weight of 252.14 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-(fluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134659660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).