5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine

C15H10BrF6NO — CID 86634142

IUPAC5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine
SMILESCOc1ccc(-c2ncc(CBr)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF6NO/c1-24-9-2-3-10(11(5-9)14(17,18)19)13-12(15(20,21)22)4-8(6-16)7-23-13/h2-5,7H,6H2,1H3
InChIKeyLBQHBTANGBWENV-UHFFFAOYSA-N
MW414.14 g/mol
LogP5.69
Rot. Bonds3

About 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine

5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine (PubChem CID 86634142) has the molecular formula C15H10BrF6NO and a molecular weight of 414.14 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine
PubChem CID86634142
Molecular FormulaC15H10BrF6NO
Molecular Weight414.14 g/mol
Exact Mass412.98
IUPAC Name5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine
SMILESCOc1ccc(-c2ncc(CBr)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C15H10BrF6NO/c1-24-9-2-3-10(11(5-9)14(17,18)19)13-12(15(20,21)22)4-8(6-16)7-23-13/h2-5,7H,6H2,1H3
InChIKeyLBQHBTANGBWENV-UHFFFAOYSA-N
XLogP5.69
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine (CID 86634142) is 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine is COc1ccc(-c2ncc(CBr)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine?
The InChIKey is LBQHBTANGBWENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF6NO/c1-24-9-2-3-10(11(5-9)14(17,18)19)13-12(15(20,21)22)4-8(6-16)7-23-13/h2-5,7H,6H2,1H3.
What are the key properties of 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine?
5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine has a molecular weight of 414.14 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 86634142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).