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

C13H17BrF3NO — CID 81319271

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCCC(CC)(CBr)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H17BrF3NO/c1-3-12(4-2,8-14)9-18-10(13(15,16)17)6-5-7-11(18)19/h5-7H,3-4,8-9H2,1-2H3
InChIKeyMQFCDCXBPDWSCP-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.07
Rot. Bonds5

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

1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319271) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319271
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCCC(CC)(CBr)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H17BrF3NO/c1-3-12(4-2,8-14)9-18-10(13(15,16)17)6-5-7-11(18)19/h5-7H,3-4,8-9H2,1-2H3
InChIKeyMQFCDCXBPDWSCP-UHFFFAOYSA-N
XLogP4.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)pentyl]-6-(trifluoromethyl)pyridin-2-one
CID 81320319
1-(2-oxobutyl)-6-(trifluoromethyl)pyridin-2-one
CID 81319664
1-(3-aminopropyl)-6-(trifluoromethyl)pyridin-2-one
CID 81319762
1-(5-sulfanylpentyl)-6-(trifluoromethyl)pyridin-2-one
CID 81319674
1-(2,2-dimethoxyethyl)-6-(trifluoromethyl)pyridin-2-one
CID 81319773
1-(6-chlorohexyl)-6-(trifluoromethyl)pyridin-2-one
CID 81318678
1-(4-aminopentyl)-6-(trifluoromethyl)pyridin-2-one
CID 81319024
1-[(2-aminophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81320413
1-[(3-bromophenyl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319537
3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 81319391
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310041
1-[(5-bromothiophen-2-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81318591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319271) is 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one is CCC(CC)(CBr)Cn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is MQFCDCXBPDWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-3-12(4-2,8-14)9-18-10(13(15,16)17)6-5-7-11(18)19/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 340.18 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).