2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C9H6BrF3N2O2 — CID 134659144

IUPAC2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)ncc(O)c1CBr
InChIInChI=1S/C9H6BrF3N2O2/c10-3-6-5(1-2-14)8(15-4-7(6)16)17-9(11,12)13/h4,16H,1,3H2
InChIKeyDFXBDUICOSCLOF-UHFFFAOYSA-N
MW311.06 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134659144) has the molecular formula C9H6BrF3N2O2 and a molecular weight of 311.06 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134659144
Molecular FormulaC9H6BrF3N2O2
Molecular Weight311.06 g/mol
Exact Mass309.96
IUPAC Name2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(OC(F)(F)F)ncc(O)c1CBr
InChIInChI=1S/C9H6BrF3N2O2/c10-3-6-5(1-2-14)8(15-4-7(6)16)17-9(11,12)13/h4,16H,1,3H2
InChIKeyDFXBDUICOSCLOF-UHFFFAOYSA-N
XLogP2.65
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.06
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
4-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)pyridin-3-ol
CID 134677098
4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)pyridin-3-ol
CID 130111742
4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridin-3-ol
CID 130111744
2-[5-methoxy-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666342
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
ethyl 3-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134664441
2-[5-(aminomethyl)-4-methyl-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663767
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667453
2-[5-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134663062
2-[4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 130092527
2-[5-fluoro-4-nitro-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134663173

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134659144) is 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1c(OC(F)(F)F)ncc(O)c1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is DFXBDUICOSCLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O2/c10-3-6-5(1-2-14)8(15-4-7(6)16)17-9(11,12)13/h4,16H,1,3H2.
What are the key properties of 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 311.06 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-5-hydroxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134659144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).