4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine

C15H28F3NO — CID 65089983

IUPAC4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3NO/c1-14(2,3)12-5-4-6-13(8-7-12)19-9-10-20-11-15(16,17)18/h12-13,19H,4-11H2,1-3H3
InChIKeyNGWHHZQXNLPQKX-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.15
Rot. Bonds5

About 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine

4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (PubChem CID 65089983) has the molecular formula C15H28F3NO and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
PubChem CID65089983
Molecular FormulaC15H28F3NO
Molecular Weight295.39 g/mol
Exact Mass295.21
IUPAC Name4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(NCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3NO/c1-14(2,3)12-5-4-6-13(8-7-12)19-9-10-20-11-15(16,17)18/h12-13,19H,4-11H2,1-3H3
InChIKeyNGWHHZQXNLPQKX-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.15
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 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine (CID 65089983) is 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is CC(C)(C)C1CCCC(NCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
The InChIKey is NGWHHZQXNLPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NO/c1-14(2,3)12-5-4-6-13(8-7-12)19-9-10-20-11-15(16,17)18/h12-13,19H,4-11H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine?
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine has a molecular weight of 295.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 65089983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).