(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C16H12BrFO3 — CID 107949641

IUPAC(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cccc(Br)c1F
InChIInChI=1S/C16H12BrFO3/c17-12-4-1-3-11(15(12)18)16(19)10-5-6-13-14(9-10)21-8-2-7-20-13/h1,3-6,9H,2,7-8H2
InChIKeyPCQCHBFUCKRRJF-UHFFFAOYSA-N
MW351.17 g/mol
LogP3.98
Rot. Bonds2

About (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 107949641) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID107949641
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cccc(Br)c1F
InChIInChI=1S/C16H12BrFO3/c17-12-4-1-3-11(15(12)18)16(19)10-5-6-13-14(9-10)21-8-2-7-20-13/h1,3-6,9H,2,7-8H2
InChIKeyPCQCHBFUCKRRJF-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 114368459
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107959811
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
(3-bromo-2-fluorophenyl)-[3-(dimethylamino)phenyl]methanone
CID 106647340
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 107123644
(3-bromo-2-fluorophenyl)-[(2S)-oxolan-2-yl]methanone
CID 138750762
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 107949641) is (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)c1cccc(Br)c1F.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is PCQCHBFUCKRRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c17-12-4-1-3-11(15(12)18)16(19)10-5-6-13-14(9-10)21-8-2-7-20-13/h1,3-6,9H,2,7-8H2.
What are the key properties of (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 351.17 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 107949641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).