4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine

C20H22F3NO2 — CID 162593201

IUPAC4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(c2ccc(C(F)(F)F)cc2)OOC2(CCCCC2)C2=C1C=CCC2
InChIInChI=1S/C20H22F3NO2/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/h3,7-11H,1-2,4-6,12-13,24H2
InChIKeyYKTGUIYEMAODTA-UHFFFAOYSA-N
MW365.39 g/mol
LogP5.13
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine

4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine (PubChem CID 162593201) has the molecular formula C20H22F3NO2 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine
PubChem CID162593201
Molecular FormulaC20H22F3NO2
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(c2ccc(C(F)(F)F)cc2)OOC2(CCCCC2)C2=C1C=CCC2
InChIInChI=1S/C20H22F3NO2/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/h3,7-11H,1-2,4-6,12-13,24H2
InChIKeyYKTGUIYEMAODTA-UHFFFAOYSA-N
XLogP5.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine (CID 162593201) is 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine is NC1(c2ccc(C(F)(F)F)cc2)OOC2(CCCCC2)C2=C1C=CCC2.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The InChIKey is YKTGUIYEMAODTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2/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/h3,7-11H,1-2,4-6,12-13,24H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
4-[4-(trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine has a molecular weight of 365.39 g/mol, XLogP of 5.13, 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[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine is sourced from PubChem (CID 162593201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).