6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine

C21H20ClFN2O3 — CID 86724313

IUPAC—
SMILESCC1(C)Oc2ccc(-c3cc(F)cc(Cl)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H20ClFN2O3/c1-19(2)20(9-26-10-20)21(11-27-18(24)25-21)16-7-12(3-4-17(16)28-19)13-5-14(22)8-15(23)6-13/h3-8H,9-11H2,1-2H3,(H2,24,25)
InChIKeyVELBUBIDIGYSLN-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.87
Rot. Bonds1

About 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine

6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine (PubChem CID 86724313) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol.

Molecular Properties

Compound Name6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine
PubChem CID86724313
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name—
SMILESCC1(C)Oc2ccc(-c3cc(F)cc(Cl)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C21H20ClFN2O3/c1-19(2)20(9-26-10-20)21(11-27-18(24)25-21)16-7-12(3-4-17(16)28-19)13-5-14(22)8-15(23)6-13/h3-8H,9-11H2,1-2H3,(H2,24,25)
InChIKeyVELBUBIDIGYSLN-UHFFFAOYSA-N
XLogP3.87
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4s)-2'-(5-Chloro-2-Fluorophenyl)-7'-Methoxyspiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45255110
(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950143
(4aS,10R,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950205
(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950244
US8865911, 48 Isomer 3
CID 57386410
US8865911, 48 Isomer 2
CID 67979698
2'-(3-chlorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 71453618
2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 71453620
(4aS,10S,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 118722350
4-[3-(5-chloro-2-fluorophenyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine
CID 44193111
2'-(2-chlorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246237
2'-(3-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246787

Frequently Asked Questions

What is the IUPAC name of 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
The IUPAC name of 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine (CID 86724313) is not available.
What is the SMILES notation for 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
The canonical SMILES for 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine is CC1(C)Oc2ccc(-c3cc(F)cc(Cl)c3)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
The InChIKey is VELBUBIDIGYSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-19(2)20(9-26-10-20)21(11-27-18(24)25-21)16-7-12(3-4-17(16)28-19)13-5-14(22)8-15(23)6-13/h3-8H,9-11H2,1-2H3,(H2,24,25).
What are the key properties of 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine?
6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine has a molecular weight of 402.85 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3-Chloro-5-fluorophenyl)-2',2'-dimethyldispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-amine is sourced from PubChem (CID 86724313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).