[4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate

C12H14F3NO2 — CID 174519681

IUPAC[4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(CC(C)C)ccnc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7(2)6-9-4-5-16-11(12(13,14)15)10(9)18-8(3)17/h4-5,7H,6H2,1-3H3
InChIKeyWPGBLLFTQQBYFE-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.22
Rot. Bonds3

About [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate

[4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate (PubChem CID 174519681) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate.

Molecular Properties

Compound Name[4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate
PubChem CID174519681
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name[4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(CC(C)C)ccnc1C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-7(2)6-9-4-5-16-11(12(13,14)15)10(9)18-8(3)17/h4-5,7H,6H2,1-3H3
InChIKeyWPGBLLFTQQBYFE-UHFFFAOYSA-N
XLogP3.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate
CID 174520727
[4-ethyl-3-(trifluoromethyl)-2-pyridinyl] acetate
CID 66916945
4-ethyl-2,3-bis(trifluoromethyl)pyridine
CID 133094685
3-methoxy-2-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118704420
ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097243
1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one
CID 142587135
[4-hydroxy-7-methyl-3-(2-methylpropyl)-6-oxothieno[2,3-b]pyridin-5-yl] acetate
CID 174510861
ethyl 2-[4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029498
ethyl 2-[4-amino-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098143
(3-chloro-4-ethyl-2-pyridinyl) acetate
CID 66916950
4-(bromomethyl)-3-chloro-2-(trifluoromethyl)pyridine
CID 118704131
1-quinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 103216898

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
The IUPAC name of [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate (CID 174519681) is [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate.
What is the SMILES notation for [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
The canonical SMILES for [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate is CC(=O)Oc1c(CC(C)C)ccnc1C(F)(F)F.
What is the InChIKey of [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
The InChIKey is WPGBLLFTQQBYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7(2)6-9-4-5-16-11(12(13,14)15)10(9)18-8(3)17/h4-5,7H,6H2,1-3H3.
What are the key properties of [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
[4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate has a molecular weight of 261.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate is sourced from PubChem (CID 174519681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).