4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine

C20H20FNO2 — CID 123897535

IUPAC4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(C2=CC=C(F)C#CC2)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C20H20FNO2/c21-16-8-6-7-15(11-12-16)20(22)18-10-3-2-9-17(18)19(23-24-20)13-4-1-5-14-19/h2-3,9-12H,1,4-5,7,13-14,22H2
InChIKeyHGWPUJYJKOXCTA-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.11
Rot. Bonds1

About 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine

4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (PubChem CID 123897535) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.

Molecular Properties

Compound Name4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
PubChem CID123897535
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(C2=CC=C(F)C#CC2)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C20H20FNO2/c21-16-8-6-7-15(11-12-16)20(22)18-10-3-2-9-17(18)19(23-24-20)13-4-1-5-14-19/h2-3,9-12H,1,4-5,7,13-14,22H2
InChIKeyHGWPUJYJKOXCTA-UHFFFAOYSA-N
XLogP4.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944546
4-(4-Fluorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944549
(4R)-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 139037223
4-(4-Methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72710884
4-Phenylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944656
4-Phenylspiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 145700682
4-(2-Ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944657
1,1-Dimethyl-4-(4-methylphenyl)-2,3-benzodioxin-4-amine
CID 72944661

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The IUPAC name of 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (CID 123897535) is 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.
What is the SMILES notation for 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The canonical SMILES for 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is NC1(C2=CC=C(F)C#CC2)OOC2(CCCCC2)c2ccccc21.
What is the InChIKey of 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The InChIKey is HGWPUJYJKOXCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c21-16-8-6-7-15(11-12-16)20(22)18-10-3-2-9-17(18)19(23-24-20)13-4-1-5-14-19/h2-3,9-12H,1,4-5,7,13-14,22H2.
What are the key properties of 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine has a molecular weight of 325.38 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is sourced from PubChem (CID 123897535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).