1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine

C13H8F15NO — CID 87307109

IUPAC1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine
SMILESCC(N)COC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C13H8F15NO/c1-3(29)2-30-7-11(23,24)4(14)8(17,18)5(15,12(7,25)26)10(21,22)6(16,9(4,19)20)13(7,27)28/h3H,2,29H2,1H3
InChIKeyYQHDNSLLYXFZHA-UHFFFAOYSA-N
MW479.18 g/mol
LogP4.07
Rot. Bonds3

About 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine

1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine (PubChem CID 87307109) has the molecular formula C13H8F15NO and a molecular weight of 479.18 g/mol. Its IUPAC name is 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine.

Molecular Properties

Compound Name1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine
PubChem CID87307109
Molecular FormulaC13H8F15NO
Molecular Weight479.18 g/mol
Exact Mass479.04
IUPAC Name1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine
SMILESCC(N)COC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C13H8F15NO/c1-3(29)2-30-7-11(23,24)4(14)8(17,18)5(15,12(7,25)26)10(21,22)6(16,9(4,19)20)13(7,27)28/h3H,2,29H2,1H3
InChIKeyYQHDNSLLYXFZHA-UHFFFAOYSA-N
XLogP4.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine?
The IUPAC name of 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine (CID 87307109) is 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine.
What is the SMILES notation for 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine?
The canonical SMILES for 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine is CC(N)COC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine?
The InChIKey is YQHDNSLLYXFZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F15NO/c1-3(29)2-30-7-11(23,24)4(14)8(17,18)5(15,12(7,25)26)10(21,22)6(16,9(4,19)20)13(7,27)28/h3H,2,29H2,1H3.
What are the key properties of 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine?
1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine has a molecular weight of 479.18 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]propan-2-amine is sourced from PubChem (CID 87307109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).