[1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate

C11H12BrF2NO2 — CID 166123801

IUPAC[1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate
SMILESCC(=O)OC(c1cc(C)c(Br)cn1)C(C)(F)F
InChIInChI=1S/C11H12BrF2NO2/c1-6-4-9(15-5-8(6)12)10(11(3,13)14)17-7(2)16/h4-5,10H,1-3H3
InChIKeyRSDNBQRRJPQEEP-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.41
Rot. Bonds3

About [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate

[1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate (PubChem CID 166123801) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate.

Molecular Properties

Compound Name[1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate
PubChem CID166123801
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Name[1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate
SMILESCC(=O)OC(c1cc(C)c(Br)cn1)C(C)(F)F
InChIInChI=1S/C11H12BrF2NO2/c1-6-4-9(15-5-8(6)12)10(11(3,13)14)17-7(2)16/h4-5,10H,1-3H3
InChIKeyRSDNBQRRJPQEEP-UHFFFAOYSA-N
XLogP3.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate
CID 46311090
1-(4-Bromo-5-methylpyridin-2-yl)-2,2,2-trifluoroethan-1-ol
CID 67976752
Methyl 5-bromo-3-(difluoromethyl)pyridine-2-carboxylate
CID 90457561
Phenyl-2-pyridylmethyl acetate
CID 315605
[(1R)-1-pyridin-2-ylbut-3-enyl] acetate
CID 10583868
2-Pyridinemethanol, 5-methyl-, 2-acetate
CID 12325384
Rel-3-bromo-2-((((1s,4s)-4-phenylcyclohexyl)oxy)methyl)pyridine
CID 140802397
5-bromo-2-[2-[(2Z,4Z)-hepta-2,4-dien-2-yl]oxybut-3-en-2-yl]pyridine
CID 163657729
1-(4-Methylpyridin-2-yl)ethyl acetate
CID 174538455
1-Pyridin-2-ylethyl 2-(3,4-difluorophenyl)acetate
CID 71855371
[(1S)-1-pyridin-2-ylethyl] 2-(2,4-difluorophenyl)acetate
CID 97055870
[4-(Trifluoromethyl)pyridin-2-yl]methyl acetate
CID 14761451

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate?
The IUPAC name of [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate (CID 166123801) is [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate.
What is the SMILES notation for [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate?
The canonical SMILES for [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate is CC(=O)OC(c1cc(C)c(Br)cn1)C(C)(F)F.
What is the InChIKey of [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate?
The InChIKey is RSDNBQRRJPQEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-6-4-9(15-5-8(6)12)10(11(3,13)14)17-7(2)16/h4-5,10H,1-3H3.
What are the key properties of [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate?
[1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate has a molecular weight of 308.12 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-methyl-2-pyridinyl)-2,2-difluoropropyl] acetate is sourced from PubChem (CID 166123801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).