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

C13H14F5NO2 — CID 174520727

IUPAC[6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(CC(C)C)cc(C(F)F)nc1C(F)(F)F
InChIInChI=1S/C13H14F5NO2/c1-6(2)4-8-5-9(12(14)15)19-11(13(16,17)18)10(8)21-7(3)20/h5-6,12H,4H2,1-3H3
InChIKeyHRKYFQDOGBYUCD-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.16
Rot. Bonds4

About [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate

[6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate (PubChem CID 174520727) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate.

Molecular Properties

Compound Name[6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate
PubChem CID174520727
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name[6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(CC(C)C)cc(C(F)F)nc1C(F)(F)F
InChIInChI=1S/C13H14F5NO2/c1-6(2)4-8-5-9(12(14)15)19-11(13(16,17)18)10(8)21-7(3)20/h5-6,12H,4H2,1-3H3
InChIKeyHRKYFQDOGBYUCD-UHFFFAOYSA-N
XLogP4.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
The IUPAC name of [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate (CID 174520727) is [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate.
What is the SMILES notation for [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
The canonical SMILES for [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate is CC(=O)Oc1c(CC(C)C)cc(C(F)F)nc1C(F)(F)F.
What is the InChIKey of [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
The InChIKey is HRKYFQDOGBYUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO2/c1-6(2)4-8-5-9(12(14)15)19-11(13(16,17)18)10(8)21-7(3)20/h5-6,12H,4H2,1-3H3.
What are the key properties of [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate?
[6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate has a molecular weight of 311.25 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl] acetate is sourced from PubChem (CID 174520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).