(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine

C15H12BrClFNO2 — CID 82873587

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
SMILESNC(c1ccc(F)c(Cl)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H12BrClFNO2/c16-10-7-14-13(20-3-4-21-14)6-9(10)15(19)8-1-2-12(18)11(17)5-8/h1-2,5-7,15H,3-4,19H2
InChIKeyUMLGGRXPXGFBJW-UHFFFAOYSA-N
MW372.62 g/mol
LogP4.06
Rot. Bonds2

About (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine (PubChem CID 82873587) has the molecular formula C15H12BrClFNO2 and a molecular weight of 372.62 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
PubChem CID82873587
Molecular FormulaC15H12BrClFNO2
Molecular Weight372.62 g/mol
Exact Mass370.97
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
SMILESNC(c1ccc(F)c(Cl)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H12BrClFNO2/c16-10-7-14-13(20-3-4-21-14)6-9(10)15(19)8-1-2-12(18)11(17)5-8/h1-2,5-7,15H,3-4,19H2
InChIKeyUMLGGRXPXGFBJW-UHFFFAOYSA-N
XLogP4.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanol
CID 82876026
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine
CID 43152734
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine
CID 43248371
(2-bromo-3,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 107538576
(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-fluorophenyl)methanamine
CID 82875568
6-bromo-7-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441557
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-fluorophenyl)methanamine
CID 43330416
(4-bromo-2-fluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43186704
6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dibromophenyl)methanamine
CID 107950268
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114819851
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine (CID 82873587) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine is NC(c1ccc(F)c(Cl)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine?
The InChIKey is UMLGGRXPXGFBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO2/c16-10-7-14-13(20-3-4-21-14)6-9(10)15(19)8-1-2-12(18)11(17)5-8/h1-2,5-7,15H,3-4,19H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine has a molecular weight of 372.62 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine is sourced from PubChem (CID 82873587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).