4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine

C20H20F3NO2 — CID 72944546

IUPAC4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(c2ccc(C(F)(F)F)cc2)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)15-10-8-14(9-11-15)19(24)17-7-3-2-6-16(17)18(25-26-19)12-4-1-5-13-18/h2-3,6-11H,1,4-5,12-13,24H2
InChIKeyXBSOXYYLSWGPOU-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.99
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine

4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (PubChem CID 72944546) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
PubChem CID72944546
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(c2ccc(C(F)(F)F)cc2)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)15-10-8-14(9-11-15)19(24)17-7-3-2-6-16(17)18(25-26-19)12-4-1-5-13-18/h2-3,6-11H,1,4-5,12-13,24H2
InChIKeyXBSOXYYLSWGPOU-UHFFFAOYSA-N
XLogP4.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944549
4-(4-Fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 123897535
(4R)-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 139037223
4-[4-(Trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 162593201
4-(4-Methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72710884
4-(3-Chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944550
4-Naphthalen-2-ylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944551
4-Phenylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944656
4-Azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]
CID 72944659
4-ethenyl-3-(4-methylphenyl)-5-[(Z)-prop-1-enyl]-1,2-dioxaspiro[5.5]undec-4-en-3-amine
CID 145700690
4-(4-Chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944548
4-(2-Ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944657

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (CID 72944546) is 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is NC1(c2ccc(C(F)(F)F)cc2)OOC2(CCCCC2)c2ccccc21.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The InChIKey is XBSOXYYLSWGPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c21-20(22,23)15-10-8-14(9-11-15)19(24)17-7-3-2-6-16(17)18(25-26-19)12-4-1-5-13-18/h2-3,6-11H,1,4-5,12-13,24H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine has a molecular weight of 363.38 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is sourced from PubChem (CID 72944546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).