1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine

C10H9BrF3NO3 — CID 82710639

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFC(F)(F)CONCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrF3NO3/c11-7-2-9-8(16-5-17-9)1-6(7)3-15-18-4-10(12,13)14/h1-2,15H,3-5H2
InChIKeyGTBFJPFDLBVILV-UHFFFAOYSA-N
MW328.08 g/mol
LogP2.76
Rot. Bonds4

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82710639) has the molecular formula C10H9BrF3NO3 and a molecular weight of 328.08 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82710639
Molecular FormulaC10H9BrF3NO3
Molecular Weight328.08 g/mol
Exact Mass326.97
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFC(F)(F)CONCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H9BrF3NO3/c11-7-2-9-8(16-5-17-9)1-6(7)3-15-18-4-10(12,13)14/h1-2,15H,3-5H2
InChIKeyGTBFJPFDLBVILV-UHFFFAOYSA-N
XLogP2.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol
CID 82721409
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365576
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952766

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82710639) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine is FC(F)(F)CONCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is GTBFJPFDLBVILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO3/c11-7-2-9-8(16-5-17-9)1-6(7)3-15-18-4-10(12,13)14/h1-2,15H,3-5H2.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 328.08 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82710639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).