8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine

C14H24F3NO — CID 115517263

IUPAC8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCCCC(F)(F)F)C2CCCOC21
InChIInChI=1S/C14H24F3NO/c1-13(2)11(10-6-5-9-19-12(10)13)18-8-4-3-7-14(15,16)17/h10-12,18H,3-9H2,1-2H3
InChIKeyAPAJJIGHQVJJBP-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.51
Rot. Bonds5

About 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 115517263) has the molecular formula C14H24F3NO and a molecular weight of 279.35 g/mol. Its IUPAC name is 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID115517263
Molecular FormulaC14H24F3NO
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCCCCC(F)(F)F)C2CCCOC21
InChIInChI=1S/C14H24F3NO/c1-13(2)11(10-6-5-9-19-12(10)13)18-8-4-3-7-14(15,16)17/h10-12,18H,3-9H2,1-2H3
InChIKeyAPAJJIGHQVJJBP-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine (CID 115517263) is 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCCCCC(F)(F)F)C2CCCOC21.
What is the InChIKey of 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is APAJJIGHQVJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO/c1-13(2)11(10-6-5-9-19-12(10)13)18-8-4-3-7-14(15,16)17/h10-12,18H,3-9H2,1-2H3.
What are the key properties of 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 279.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-N-(5,5,5-trifluoropentyl)-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 115517263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).