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

C19H23F3N2O3 — CID 585499

IUPACN-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23F3N2O3/c20-19(21,22)15-1-2-16(17(8-15)24(25)26)23-3-4-27-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14,23H,3-7,9-11H2
InChIKeyKAMIOEFCVRYMMP-UHFFFAOYSA-N
MW384.40 g/mol
LogP5.01
Rot. Bonds6

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

N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 585499) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID585499
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23F3N2O3/c20-19(21,22)15-1-2-16(17(8-15)24(25)26)23-3-4-27-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14,23H,3-7,9-11H2
InChIKeyKAMIOEFCVRYMMP-UHFFFAOYSA-N
XLogP5.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 585499) is N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is KAMIOEFCVRYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c20-19(21,22)15-1-2-16(17(8-15)24(25)26)23-3-4-27-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14,23H,3-7,9-11H2.
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 384.40 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 585499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).