7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

C16H13BrClFO2 — CID 81482099

IUPAC7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1cccc(C(Br)c2cc3c(cc2Cl)OCCO3)c1F
InChIInChI=1S/C16H13BrClFO2/c1-9-3-2-4-10(16(9)19)15(17)11-7-13-14(8-12(11)18)21-6-5-20-13/h2-4,7-8,15H,5-6H2,1H3
InChIKeyGYTMPHLCASEAGV-UHFFFAOYSA-N
MW371.63 g/mol
LogP5.04
Rot. Bonds2

About 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 81482099) has the molecular formula C16H13BrClFO2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID81482099
Molecular FormulaC16H13BrClFO2
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1cccc(C(Br)c2cc3c(cc2Cl)OCCO3)c1F
InChIInChI=1S/C16H13BrClFO2/c1-9-3-2-4-10(16(9)19)15(17)11-7-13-14(8-12(11)18)21-6-5-20-13/h2-4,7-8,15H,5-6H2,1H3
InChIKeyGYTMPHLCASEAGV-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[bromo-(5-fluoro-2-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444741
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444787
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445103
5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81477363
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79997439
6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 81265650
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine
CID 81453802
7-[1-bromo-2-(3-methylphenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444788
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 81482099) is 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Cc1cccc(C(Br)c2cc3c(cc2Cl)OCCO3)c1F.
What is the InChIKey of 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is GYTMPHLCASEAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO2/c1-9-3-2-4-10(16(9)19)15(17)11-7-13-14(8-12(11)18)21-6-5-20-13/h2-4,7-8,15H,5-6H2,1H3.
What are the key properties of 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 371.63 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 81482099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).