N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine

C15H24F3NO — CID 61491189

IUPACN-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine
SMILESFC(F)(F)COCCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F3NO/c16-15(17,18)10-20-3-1-2-19-14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13,19H,1-10H2
InChIKeyMDIZETBTIJHJIK-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.51
Rot. Bonds6

About N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine

N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine (PubChem CID 61491189) has the molecular formula C15H24F3NO and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine
PubChem CID61491189
Molecular FormulaC15H24F3NO
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC NameN-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine
SMILESFC(F)(F)COCCCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F3NO/c16-15(17,18)10-20-3-1-2-19-14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13,19H,1-10H2
InChIKeyMDIZETBTIJHJIK-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
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 N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine?
The IUPAC name of N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine (CID 61491189) is N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine.
What is the SMILES notation for N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine?
The canonical SMILES for N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine is FC(F)(F)COCCCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine?
The InChIKey is MDIZETBTIJHJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO/c16-15(17,18)10-20-3-1-2-19-14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13,19H,1-10H2.
What are the key properties of N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine?
N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine has a molecular weight of 291.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,2-trifluoroethoxy)propyl]adamantan-1-amine is sourced from PubChem (CID 61491189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).