1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine

C12H15BrF2N2O2 — CID 115406223

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
SMILESNCC(NCC(F)F)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H15BrF2N2O2/c13-8-3-7(9(5-16)17-6-11(14)15)4-10-12(8)19-2-1-18-10/h3-4,9,11,17H,1-2,5-6,16H2
InChIKeyRTJHJIMSKFDHCX-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.07
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine (PubChem CID 115406223) has the molecular formula C12H15BrF2N2O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
PubChem CID115406223
Molecular FormulaC12H15BrF2N2O2
Molecular Weight337.16 g/mol
Exact Mass336.03
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
SMILESNCC(NCC(F)F)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H15BrF2N2O2/c13-8-3-7(9(5-16)17-6-11(14)15)4-10-12(8)19-2-1-18-10/h3-4,9,11,17H,1-2,5-6,16H2
InChIKeyRTJHJIMSKFDHCX-UHFFFAOYSA-N
XLogP2.07
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine (CID 115406223) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine is NCC(NCC(F)F)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
The InChIKey is RTJHJIMSKFDHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2/c13-8-3-7(9(5-16)17-6-11(14)15)4-10-12(8)19-2-1-18-10/h3-4,9,11,17H,1-2,5-6,16H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine has a molecular weight of 337.16 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 115406223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).