N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine

C13H11Br2F2NO — CID 62604246

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine
SMILESFc1cc(F)cc(CCNCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C13H11Br2F2NO/c14-12-6-11(19-13(12)15)7-18-2-1-8-3-9(16)5-10(17)4-8/h3-6,18H,1-2,7H2
InChIKeyVIIFBYRJXJALEI-UHFFFAOYSA-N
MW395.04 g/mol
LogP4.42
Rot. Bonds5

About N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine

N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine (PubChem CID 62604246) has the molecular formula C13H11Br2F2NO and a molecular weight of 395.04 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine
PubChem CID62604246
Molecular FormulaC13H11Br2F2NO
Molecular Weight395.04 g/mol
Exact Mass392.92
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine
SMILESFc1cc(F)cc(CCNCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C13H11Br2F2NO/c14-12-6-11(19-13(12)15)7-18-2-1-8-3-9(16)5-10(17)4-8/h3-6,18H,1-2,7H2
InChIKeyVIIFBYRJXJALEI-UHFFFAOYSA-N
XLogP4.42
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.04
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-methylsulfanylethanamine
CID 63982243
N-[(4,5-dibromofuran-2-yl)methyl]-2,2-difluoroethanamine
CID 115406141
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1H-imidazol-5-yl)ethanamine
CID 65232025
2-(cyclohexen-1-yl)-N-[(4,5-dibromofuran-2-yl)methyl]ethanamine
CID 55032546
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202670
N-[(4,5-dibromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 62085345
4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
CID 62083449
N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 55032641
N-[(3-chlorophenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315704
2-(3,5-difluorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 62316053
2-(3,5-difluorophenyl)-N-(1,2-oxazol-4-ylmethyl)ethanamine
CID 62603701

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine (CID 62604246) is N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine is Fc1cc(F)cc(CCNCc2cc(Br)c(Br)o2)c1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is VIIFBYRJXJALEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2F2NO/c14-12-6-11(19-13(12)15)7-18-2-1-8-3-9(16)5-10(17)4-8/h3-6,18H,1-2,7H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine?
N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 395.04 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 62604246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).