6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine

C14H17FO3 — CID 83922551

IUPAC6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(CC1OC1C)c1cc2c(cc1F)OCCO2
InChIInChI=1S/C14H17FO3/c1-8(5-12-9(2)18-12)10-6-13-14(7-11(10)15)17-4-3-16-13/h6-9,12H,3-5H2,1-2H3
InChIKeyDWRYVFKPBFHGDS-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.88
Rot. Bonds3

About 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine

6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 83922551) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
PubChem CID83922551
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine
SMILESCC(CC1OC1C)c1cc2c(cc1F)OCCO2
InChIInChI=1S/C14H17FO3/c1-8(5-12-9(2)18-12)10-6-13-14(7-11(10)15)17-4-3-16-13/h6-9,12H,3-5H2,1-2H3
InChIKeyDWRYVFKPBFHGDS-UHFFFAOYSA-N
XLogP2.88
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325368
3-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butanethioamide
CID 83922500
2-[2-(3,4-difluorophenyl)propyl]-3-methyloxirane
CID 83936230
2-[2-(4,5-diethoxy-2-fluorophenyl)propyl]-3-ethyloxirane
CID 83923153
2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
6-fluoro-7-[(Z)-non-6-en-4-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922545
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439913
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 4222961
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 117351497
1-amino-4-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)hexan-2-ol
CID 83922559

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine (CID 83922551) is 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine is CC(CC1OC1C)c1cc2c(cc1F)OCCO2.
What is the InChIKey of 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DWRYVFKPBFHGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-8(5-12-9(2)18-12)10-6-13-14(7-11(10)15)17-4-3-16-13/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine?
6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 252.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[1-(3-methyloxiran-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 83922551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).