3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine

C14H12F4N2O2 — CID 173241255

IUPAC3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine
SMILESCC1=CC=C(N)N(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1
InChIInChI=1S/C14H12F4N2O2/c1-8-2-5-12(19)20(7-8)9-3-4-10-11(6-9)22-14(17,18)13(15,16)21-10/h2-6H,7,19H2,1H3
InChIKeyALVRLXUUSSWJIW-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.21
Rot. Bonds1

About 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine

3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine (PubChem CID 173241255) has the molecular formula C14H12F4N2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine.

Molecular Properties

Compound Name3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine
PubChem CID173241255
Molecular FormulaC14H12F4N2O2
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC Name3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine
SMILESCC1=CC=C(N)N(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1
InChIInChI=1S/C14H12F4N2O2/c1-8-2-5-12(19)20(7-8)9-3-4-10-11(6-9)22-14(17,18)13(15,16)21-10/h2-6H,7,19H2,1H3
InChIKeyALVRLXUUSSWJIW-UHFFFAOYSA-N
XLogP3.21
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine?
The IUPAC name of 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine (CID 173241255) is 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine.
What is the SMILES notation for 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine?
The canonical SMILES for 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine is CC1=CC=C(N)N(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1.
What is the InChIKey of 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine?
The InChIKey is ALVRLXUUSSWJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O2/c1-8-2-5-12(19)20(7-8)9-3-4-10-11(6-9)22-14(17,18)13(15,16)21-10/h2-6H,7,19H2,1H3.
What are the key properties of 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine?
3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine has a molecular weight of 316.25 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-2H-pyridin-6-amine is sourced from PubChem (CID 173241255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).