(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C15H9BrClFO3 — CID 106764282

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1F)c1cccc2c1OCCO2
InChIInChI=1S/C15H9BrClFO3/c16-10-5-4-8(13(18)12(10)17)14(19)9-2-1-3-11-15(9)21-7-6-20-11/h1-5H,6-7H2
InChIKeyOLAKKNICEAOUGT-UHFFFAOYSA-N
MW371.59 g/mol
LogP4.24
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 106764282) has the molecular formula C15H9BrClFO3 and a molecular weight of 371.59 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID106764282
Molecular FormulaC15H9BrClFO3
Molecular Weight371.59 g/mol
Exact Mass369.94
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1F)c1cccc2c1OCCO2
InChIInChI=1S/C15H9BrClFO3/c16-10-5-4-8(13(18)12(10)17)14(19)9-2-1-3-11-15(9)21-7-6-20-11/h1-5H,6-7H2
InChIKeyOLAKKNICEAOUGT-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 54.24
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

(4-bromo-3-chloro-2-fluorophenyl)-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 106761804
(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 106764101
(4-bromo-3-chloro-2-fluorophenyl)-[2-(difluoromethoxy)phenyl]methanone
CID 106764270
2,3-dihydro-1,4-benzodioxin-5-yl-(5-fluoro-2-methoxyphenyl)methanone
CID 105125143
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methanone
CID 106764260
(4-bromo-3-chloro-2-fluorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 107967891
(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methanone
CID 106761942
(2-amino-5-methylphenyl)-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106764014
1-benzothiophen-7-yl(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 105122147
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614630
(2-bromo-4-chlorophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 114025606

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 106764282) is (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1ccc(Br)c(Cl)c1F)c1cccc2c1OCCO2.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is OLAKKNICEAOUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFO3/c16-10-5-4-8(13(18)12(10)17)14(19)9-2-1-3-11-15(9)21-7-6-20-11/h1-5H,6-7H2.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
(4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 371.59 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 106764282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).