3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine

C14H10F15N — CID 11113552

IUPAC3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC1
InChIInChI=1S/C14H10F15N/c1-5-3-7(30-4-6(5)2)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-4H2,1-2H3
InChIKeyXFMSHFGRSHYRCK-UHFFFAOYSA-N
MW477.21 g/mol
LogP6.54
Rot. Bonds6

About 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine

3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine (PubChem CID 11113552) has the molecular formula C14H10F15N and a molecular weight of 477.21 g/mol. Its IUPAC name is 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine.

Molecular Properties

Compound Name3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine
PubChem CID11113552
Molecular FormulaC14H10F15N
Molecular Weight477.21 g/mol
Exact Mass477.06
IUPAC Name3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC1
InChIInChI=1S/C14H10F15N/c1-5-3-7(30-4-6(5)2)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-4H2,1-2H3
InChIKeyXFMSHFGRSHYRCK-UHFFFAOYSA-N
XLogP6.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.21
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine?
The IUPAC name of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine (CID 11113552) is 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine.
What is the SMILES notation for 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine?
The canonical SMILES for 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine is CC1=C(C)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=NC1.
What is the InChIKey of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine?
The InChIKey is XFMSHFGRSHYRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F15N/c1-5-3-7(30-4-6(5)2)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine?
3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine has a molecular weight of 477.21 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2,5-dihydropyridine is sourced from PubChem (CID 11113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).