2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C14H15BrF3NO3S — CID 78844397

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H15BrF3NO3S/c1-8(13(20)19-7-14(16,17)18)23-6-9-4-11-12(5-10(9)15)22-3-2-21-11/h4-5,8H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyFSDOPRRYOKHHNH-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.52
Rot. Bonds5

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78844397) has the molecular formula C14H15BrF3NO3S and a molecular weight of 414.24 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78844397
Molecular FormulaC14H15BrF3NO3S
Molecular Weight414.24 g/mol
Exact Mass412.99
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(SCc1cc2c(cc1Br)OCCO2)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H15BrF3NO3S/c1-8(13(20)19-7-14(16,17)18)23-6-9-4-11-12(5-10(9)15)22-3-2-21-11/h4-5,8H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyFSDOPRRYOKHHNH-UHFFFAOYSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 78844397) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is CC(SCc1cc2c(cc1Br)OCCO2)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is FSDOPRRYOKHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO3S/c1-8(13(20)19-7-14(16,17)18)23-6-9-4-11-12(5-10(9)15)22-3-2-21-11/h4-5,8H,2-3,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 414.24 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78844397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).