2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone

C15H9F3O3 — CID 79757453

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H9F3O3/c16-10-3-2-9(13(17)14(10)18)15(19)8-1-4-11-12(7-8)21-6-5-20-11/h1-4,7H,5-6H2
InChIKeyDPHADXMBBQNIPP-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.11
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone

2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone (PubChem CID 79757453) has the molecular formula C15H9F3O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
PubChem CID79757453
Molecular FormulaC15H9F3O3
Molecular Weight294.23 g/mol
Exact Mass294.05
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H9F3O3/c16-10-3-2-9(13(17)14(10)18)15(19)8-1-4-11-12(7-8)21-6-5-20-11/h1-4,7H,5-6H2
InChIKeyDPHADXMBBQNIPP-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 107123644
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110787485
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone (CID 79757453) is 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone?
The InChIKey is DPHADXMBBQNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O3/c16-10-3-2-9(13(17)14(10)18)15(19)8-1-4-11-12(7-8)21-6-5-20-11/h1-4,7H,5-6H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone has a molecular weight of 294.23 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 79757453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).