1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine

C16H26F3NO — CID 82960799

IUPAC1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESCNC(COCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NO/c1-20-14(10-21-3-2-16(17,18)19)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14,20H,2-10H2,1H3
InChIKeyWESQFTXTTLDLGP-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.76
Rot. Bonds6

About 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine

1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine (PubChem CID 82960799) has the molecular formula C16H26F3NO and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
PubChem CID82960799
Molecular FormulaC16H26F3NO
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Name1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESCNC(COCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26F3NO/c1-20-14(10-21-3-2-16(17,18)19)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14,20H,2-10H2,1H3
InChIKeyWESQFTXTTLDLGP-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.76
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 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine (CID 82960799) is 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine is CNC(COCCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
The InChIKey is WESQFTXTTLDLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO/c1-20-14(10-21-3-2-16(17,18)19)15-7-11-4-12(8-15)6-13(5-11)9-15/h11-14,20H,2-10H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine?
1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine has a molecular weight of 305.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine is sourced from PubChem (CID 82960799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).