3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine

C17H21F3N2O — CID 141391643

IUPAC3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine
SMILESNc1cccc(OC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)c1N
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-5-10-4-11(6-15)8-16(7-10,9-15)23-13-3-1-2-12(21)14(13)22/h1-3,10-11H,4-9,21-22H2
InChIKeyQMECTRYOLLFYDL-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.13
Rot. Bonds2

About 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine

3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine (PubChem CID 141391643) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine
PubChem CID141391643
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine
SMILESNc1cccc(OC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)c1N
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)15-5-10-4-11(6-15)8-16(7-10,9-15)23-13-3-1-2-12(21)14(13)22/h1-3,10-11H,4-9,21-22H2
InChIKeyQMECTRYOLLFYDL-UHFFFAOYSA-N
XLogP4.13
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine?
The IUPAC name of 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine (CID 141391643) is 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine?
The canonical SMILES for 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine is Nc1cccc(OC23CC4CC(C2)CC(C(F)(F)F)(C4)C3)c1N.
What is the InChIKey of 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine?
The InChIKey is QMECTRYOLLFYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)15-5-10-4-11(6-15)8-16(7-10,9-15)23-13-3-1-2-12(21)14(13)22/h1-3,10-11H,4-9,21-22H2.
What are the key properties of 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine?
3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine has a molecular weight of 326.36 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-1-adamantyl]oxy]benzene-1,2-diamine is sourced from PubChem (CID 141391643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).