3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine

C16H26F3NO — CID 79997677

IUPAC3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine
SMILESCC12CC3CC(C)(C1)CC(NCCOCC(F)(F)F)(C3)C2
InChIInChI=1S/C16H26F3NO/c1-13-5-12-6-14(2,8-13)10-15(7-12,9-13)20-3-4-21-11-16(17,18)19/h12,20H,3-11H2,1-2H3
InChIKeyAJGIUKUVHXIQAT-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.90
Rot. Bonds5

About 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine

3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine (PubChem CID 79997677) has the molecular formula C16H26F3NO and a molecular weight of 305.38 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine
PubChem CID79997677
Molecular FormulaC16H26F3NO
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine
SMILESCC12CC3CC(C)(C1)CC(NCCOCC(F)(F)F)(C3)C2
InChIInChI=1S/C16H26F3NO/c1-13-5-12-6-14(2,8-13)10-15(7-12,9-13)20-3-4-21-11-16(17,18)19/h12,20H,3-11H2,1-2H3
InChIKeyAJGIUKUVHXIQAT-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.90
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 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine?
The IUPAC name of 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine (CID 79997677) is 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine.
What is the SMILES notation for 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine?
The canonical SMILES for 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine is CC12CC3CC(C)(C1)CC(NCCOCC(F)(F)F)(C3)C2.
What is the InChIKey of 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine?
The InChIKey is AJGIUKUVHXIQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO/c1-13-5-12-6-14(2,8-13)10-15(7-12,9-13)20-3-4-21-11-16(17,18)19/h12,20H,3-11H2,1-2H3.
What are the key properties of 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine?
3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine has a molecular weight of 305.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]adamantan-1-amine is sourced from PubChem (CID 79997677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).