1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine

C14H22F3NO — CID 82710899

IUPAC1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(NOCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F3NO/c1-9(18-19-8-14(15,16)17)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12,18H,2-8H2,1H3
InChIKeyLDHRQWQAPHKQPX-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.67
Rot. Bonds4

About 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine

1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 82710899) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID82710899
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(NOCC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F3NO/c1-9(18-19-8-14(15,16)17)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12,18H,2-8H2,1H3
InChIKeyLDHRQWQAPHKQPX-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2,2-trifluoroethoxy)adamantan-2-amine
CID 82710674
3,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 82711250
4,4,4-Trifluoro-1-(3-methyl-1-adamantyl)butan-1-amine
CID 104992967
(1S)-1-(1-adamantyl)-N-methoxyethanamine
CID 164724198
1-(1-adamantyl)-N-methoxyethanamine
CID 82706126
1-(1-adamantyl)-N-ethoxyethanamine
CID 82709557
N-ethoxyadamantan-2-amine
CID 82709877
N-(2-methylpropoxy)adamantan-2-amine
CID 82711549
1-(1-adamantyl)-N-(2-methylpropoxy)ethanamine
CID 82712188
1-(1-adamantyl)-N-(2-methoxyethoxy)ethanamine
CID 82714867
1-(1-adamantyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719891

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine (CID 82710899) is 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine is CC(NOCC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is LDHRQWQAPHKQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-9(18-19-8-14(15,16)17)13-5-10-2-11(6-13)4-12(3-10)7-13/h9-12,18H,2-8H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine?
1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 277.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 82710899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).