3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate

C16H24F3NO2 — CID 159435653

IUPAC3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate
SMILESCC(CCOC(=O)C(F)(F)F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24F3NO2/c1-10(2-3-22-14(21)16(17,18)19)20-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13,20H,2-9H2,1H3
InChIKeyLRNVNMNMUIADCR-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.43
Rot. Bonds5

About 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate

3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate (PubChem CID 159435653) has the molecular formula C16H24F3NO2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate
PubChem CID159435653
Molecular FormulaC16H24F3NO2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate
SMILESCC(CCOC(=O)C(F)(F)F)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24F3NO2/c1-10(2-3-22-14(21)16(17,18)19)20-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13,20H,2-9H2,1H3
InChIKeyLRNVNMNMUIADCR-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate (CID 159435653) is 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate is CC(CCOC(=O)C(F)(F)F)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate?
The InChIKey is LRNVNMNMUIADCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO2/c1-10(2-3-22-14(21)16(17,18)19)20-15-7-11-4-12(8-15)6-13(5-11)9-15/h10-13,20H,2-9H2,1H3.
What are the key properties of 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate?
3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate has a molecular weight of 319.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylamino)butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 159435653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).