5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine

C24H31FO4 — CID 156737877

IUPAC5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1cc(F)cc2c1OCCO2.CC(C)(C)c1cccc2c1OCCO2
InChIInChI=1S/C12H15FO2.C12H16O2/c1-12(2,3)9-6-8(13)7-10-11(9)15-5-4-14-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10/h6-7H,4-5H2,1-3H3;4-6H,7-8H2,1-3H3
InChIKeyNOIVUNFHKMWSLO-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.65
Rot. Bonds

About 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine

5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine (PubChem CID 156737877) has the molecular formula C24H31FO4 and a molecular weight of 402.51 g/mol. Its IUPAC name is 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine
PubChem CID156737877
Molecular FormulaC24H31FO4
Molecular Weight402.51 g/mol
Exact Mass402.22
IUPAC Name5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)(C)c1cc(F)cc2c1OCCO2.CC(C)(C)c1cccc2c1OCCO2
InChIInChI=1S/C12H15FO2.C12H16O2/c1-12(2,3)9-6-8(13)7-10-11(9)15-5-4-14-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10/h6-7H,4-5H2,1-3H3;4-6H,7-8H2,1-3H3
InChIKeyNOIVUNFHKMWSLO-UHFFFAOYSA-N
XLogP5.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 157215467
5-tert-butyl-7-ethyl-2,3-dihydro-1,4-benzodioxine
CID 71106542
7-fluoro-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 20821264
5,7-difluoro-2,3-dihydro-1,4-benzodioxine
CID 123274623
5-tert-butyl-7-chloro-2,3-dihydro-1,4-benzodioxine;1-tert-butyl-3,5-difluoro-2-methoxybenzene;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine;8-tert-butyl-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-isocyano-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-methoxy-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1-methoxy-4-methylbenzene;5-tert-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 162266167
(3,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 105093322
2,3-dihydro-1,4-benzodioxin-5-yl-(4-fluoro-2-methylphenyl)methanamine
CID 105142758
7-fluoro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine;N-methylacetamide
CID 143663593
7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine
CID 159702356
4-tert-butyl-6-[2-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methylpropyl]-1,3-benzodioxole
CID 167182473
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
2,3-dihydro-1,4-benzodioxin-5-yl-(2-fluorophenyl)methanamine
CID 105119551

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine (CID 156737877) is 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine is CC(C)(C)c1cc(F)cc2c1OCCO2.CC(C)(C)c1cccc2c1OCCO2.
What is the InChIKey of 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is NOIVUNFHKMWSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2.C12H16O2/c1-12(2,3)9-6-8(13)7-10-11(9)15-5-4-14-10;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10/h6-7H,4-5H2,1-3H3;4-6H,7-8H2,1-3H3.
What are the key properties of 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine?
5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 402.51 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 156737877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).