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

C14H10F15NO — CID 87307412

IUPAC1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]butan-2-amine
SMILESCCC(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/C14H10F15NO/c1-2-4(30)3-31-8-12(24,25)5(15)9(18,19)6(16,13(8,26)27)11(22,23)7(17,10(5,20)21)14(8,28)29/h4H,2-3,30H2,1H3
InChIKeyFZOVHKSZMPNRRD-UHFFFAOYSA-N
MW493.21 g/mol
LogP4.46
Rot. Bonds4

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

1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]butan-2-amine (PubChem CID 87307412) has the molecular formula C14H10F15NO and a molecular weight of 493.21 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]butan-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]butan-2-amine
PubChem CID87307412
Molecular FormulaC14H10F15NO
Molecular Weight493.21 g/mol
Exact Mass493.05
IUPAC Name1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]butan-2-amine
SMILESCCC(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/C14H10F15NO/c1-2-4(30)3-31-8-12(24,25)5(15)9(18,19)6(16,13(8,26)27)11(22,23)7(17,10(5,20)21)14(8,28)29/h4H,2-3,30H2,1H3
InChIKeyFZOVHKSZMPNRRD-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.21
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]butan-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]butan-2-amine (CID 87307412) is 1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]butan-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]butan-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]butan-2-amine is CCC(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]butan-2-amine?
The InChIKey is FZOVHKSZMPNRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F15NO/c1-2-4(30)3-31-8-12(24,25)5(15)9(18,19)6(16,13(8,26)27)11(22,23)7(17,10(5,20)21)14(8,28)29/h4H,2-3,30H2,1H3.
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]butan-2-amine?
1-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]butan-2-amine has a molecular weight of 493.21 g/mol, XLogP of 4.46, 4 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]butan-2-amine is sourced from PubChem (CID 87307412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).