N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine

C10H10BrF2NO2 — CID 115405665

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
SMILESFC(F)CNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H10BrF2NO2/c11-7-2-9-8(15-5-16-9)1-6(7)3-14-4-10(12)13/h1-2,10,14H,3-5H2
InChIKeyXQUBKZJRKYXZKB-UHFFFAOYSA-N
MW294.10 g/mol
LogP2.53
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine (PubChem CID 115405665) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
PubChem CID115405665
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
SMILESFC(F)CNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C10H10BrF2NO2/c11-7-2-9-8(15-5-16-9)1-6(7)3-14-4-10(12)13/h1-2,10,14H,3-5H2
InChIKeyXQUBKZJRKYXZKB-UHFFFAOYSA-N
XLogP2.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-1-cyclopropylethanol
CID 63295167
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
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
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62847893
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine (CID 115405665) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine is FC(F)CNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is XQUBKZJRKYXZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c11-7-2-9-8(15-5-16-9)1-6(7)3-14-4-10(12)13/h1-2,10,14H,3-5H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 294.10 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 115405665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).