2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile

C10H8BrF3N2O2 — CID 134672104

IUPAC2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1ncc(CC#N)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H8BrF3N2O2/c1-17-9-7(4-11)8(18-10(12,13)14)6(2-3-15)5-16-9/h5H,2,4H2,1H3
InChIKeyBLPZYOSXRQCHBY-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.95
Rot. Bonds4

About 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile

2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134672104) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134672104
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC Name2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESCOc1ncc(CC#N)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H8BrF3N2O2/c1-17-9-7(4-11)8(18-10(12,13)14)6(2-3-15)5-16-9/h5H,2,4H2,1H3
InChIKeyBLPZYOSXRQCHBY-UHFFFAOYSA-N
XLogP2.95
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.95
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-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666922
2-[5-methoxy-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134678583
2-[4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118807259
4-(bromomethyl)-2-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134665360
2-[2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094978
2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118843867
5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134672122
2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118852362
2-[2-methoxy-5-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134677912
4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridin-3-ol
CID 130111744
2-[4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133095686

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134672104) is 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is COc1ncc(CC#N)c(OC(F)(F)F)c1CBr.
What is the InChIKey of 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is BLPZYOSXRQCHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c1-17-9-7(4-11)8(18-10(12,13)14)6(2-3-15)5-16-9/h5H,2,4H2,1H3.
What are the key properties of 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 325.08 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134672104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).