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

C15H12BrF2NO2 — CID 43152734

IUPAC(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine
SMILESNC(c1cc2c(cc1Br)OCCO2)c1c(F)cccc1F
InChIInChI=1S/C15H12BrF2NO2/c16-9-7-13-12(20-4-5-21-13)6-8(9)15(19)14-10(17)2-1-3-11(14)18/h1-3,6-7,15H,4-5,19H2
InChIKeyKZLDYUCQRJRCEP-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.55
Rot. Bonds2

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

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine (PubChem CID 43152734) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine.

Molecular Properties

Compound Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine
PubChem CID43152734
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC Name(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine
SMILESNC(c1cc2c(cc1Br)OCCO2)c1c(F)cccc1F
InChIInChI=1S/C15H12BrF2NO2/c16-9-7-13-12(20-4-5-21-13)6-8(9)15(19)14-10(17)2-1-3-11(14)18/h1-3,6-7,15H,4-5,19H2
InChIKeyKZLDYUCQRJRCEP-UHFFFAOYSA-N
XLogP3.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
CID 82873587
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dibromophenyl)methanamine
CID 107950268
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine
CID 81453802
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-fluorophenyl)methanamine
CID 43248371
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-dichlorophenyl)methanamine
CID 43330448
(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methanamine
CID 114886783
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 65237078
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-fluorophenyl)ethanamine
CID 43330374
6-bromo-7-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 81265650
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114819851

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine?
The IUPAC name of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine (CID 43152734) is (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine.
What is the SMILES notation for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine?
The canonical SMILES for (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine is NC(c1cc2c(cc1Br)OCCO2)c1c(F)cccc1F.
What is the InChIKey of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine?
The InChIKey is KZLDYUCQRJRCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c16-9-7-13-12(20-4-5-21-13)6-8(9)15(19)14-10(17)2-1-3-11(14)18/h1-3,6-7,15H,4-5,19H2.
What are the key properties of (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine?
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine has a molecular weight of 356.17 g/mol, XLogP of 3.55, 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)-(2,6-difluorophenyl)methanamine is sourced from PubChem (CID 43152734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).