N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline

C19H24F3NO — CID 133064412

IUPACN-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24F3NO/c20-19(21,22)16-1-3-17(4-2-16)23-5-6-24-18-10-13-7-14(11-18)9-15(8-13)12-18/h1-4,13-15,23H,5-12H2
InChIKeyJVAQGTWBVLWQTQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.10
Rot. Bonds5

About N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline

N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 133064412) has the molecular formula C19H24F3NO and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline
PubChem CID133064412
Molecular FormulaC19H24F3NO
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCOC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H24F3NO/c20-19(21,22)16-1-3-17(4-2-16)23-5-6-24-18-10-13-7-14(11-18)9-15(8-13)12-18/h1-4,13-15,23H,5-12H2
InChIKeyJVAQGTWBVLWQTQ-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.10
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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Related Compounds

4-{1-[4-(Trifluoromethyl)anilino]propan-2-yl}-adamantan-1-ol
CID 132275913
N-[2-(1-adamantyloxy)ethyl]-4-fluoroaniline
CID 133063996
[2-(Adamantan-1-yloxy)-ethyl]-(2-nitro-4-trifluoromethyl-phenyl)-amine
CID 585499
1-adamantyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 44128367
N-{(1R)-2-methyl-1-[(2-phenylethoxy)methyl]propyl}-4-(trifluoromethyl)aniline
CID 66969587
N-[2-(2-adamantyloxy)ethyl]-2,4-difluoroaniline
CID 117951438
2,4-difluoro-N-[2-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxy)ethyl]aniline
CID 123365852
N-[(1R,4S)-4-(2-ethoxyprop-2-enyl)-2-[4-(trifluoromethyl)phenyl]cyclohexyl]aniline
CID 144359225
[(2-Adamantanyloxyethyl)amino](phenylamino)methane-1-thione
CID 4999068
N-[2-(1-adamantyloxy)ethyl]aniline
CID 133064887
N-[2-(1-adamantyloxy)ethyl]naphthalen-1-amine
CID 169493068
N-[2-(1-adamantyloxy)ethyl]naphthalen-2-amine
CID 169493075

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline (CID 133064412) is N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCCOC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is JVAQGTWBVLWQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO/c20-19(21,22)16-1-3-17(4-2-16)23-5-6-24-18-10-13-7-14(11-18)9-15(8-13)12-18/h1-4,13-15,23H,5-12H2.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline?
N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 339.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133064412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).