1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one

C12H15BrF3NO — CID 81320319

IUPAC1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCCCC(CBr)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H15BrF3NO/c1-2-4-9(7-13)8-17-10(12(14,15)16)5-3-6-11(17)18/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyNZZXGMPVNIYENM-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.68
Rot. Bonds5

About 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one

1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81320319) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81320319
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCCCC(CBr)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H15BrF3NO/c1-2-4-9(7-13)8-17-10(12(14,15)16)5-3-6-11(17)18/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyNZZXGMPVNIYENM-UHFFFAOYSA-N
XLogP3.68
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.68
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 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one (CID 81320319) is 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one is CCCC(CBr)Cn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is NZZXGMPVNIYENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-2-4-9(7-13)8-17-10(12(14,15)16)5-3-6-11(17)18/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 326.16 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81320319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).