N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine

C11H13BrFNO2 — CID 115733052

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H13BrFNO2/c12-9-5-11-10(15-7-16-11)4-8(9)6-14-3-1-2-13/h4-5,14H,1-3,6-7H2
InChIKeyFQDKHIQHSMFFEA-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.63
Rot. Bonds5

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 115733052) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
PubChem CID115733052
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H13BrFNO2/c12-9-5-11-10(15-7-16-11)4-8(9)6-14-3-1-2-13/h4-5,14H,1-3,6-7H2
InChIKeyFQDKHIQHSMFFEA-UHFFFAOYSA-N
XLogP2.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-methylsulfonylpropan-1-amine
CID 54904405
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
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
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952766
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
CID 113237593
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43392051
2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619209

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine (CID 115733052) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine is FCCCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is FQDKHIQHSMFFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c12-9-5-11-10(15-7-16-11)4-8(9)6-14-3-1-2-13/h4-5,14H,1-3,6-7H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 290.13 g/mol, XLogP of 2.63, 5 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]-3-fluoropropan-1-amine is sourced from PubChem (CID 115733052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).