N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

C13H11Br3FNS — CID 107950429

IUPACN-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br3FNS/c1-2-18-12(8-6-11(15)19-13(8)16)7-3-4-10(17)9(14)5-7/h3-6,12,18H,2H2,1H3
InChIKeyFDECYNOCKZQRAM-UHFFFAOYSA-N
MW472.02 g/mol
LogP5.87
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (PubChem CID 107950429) has the molecular formula C13H11Br3FNS and a molecular weight of 472.02 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
PubChem CID107950429
Molecular FormulaC13H11Br3FNS
Molecular Weight472.02 g/mol
Exact Mass468.81
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br3FNS/c1-2-18-12(8-6-11(15)19-13(8)16)7-3-4-10(17)9(14)5-7/h3-6,12,18H,2H2,1H3
InChIKeyFDECYNOCKZQRAM-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.02
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 63502701
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 79746769
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(3-bromo-4-fluorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 107950801
N-[(3-bromo-4-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 107950736
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551
N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
CID 107969254

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (CID 107950429) is N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The InChIKey is FDECYNOCKZQRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3FNS/c1-2-18-12(8-6-11(15)19-13(8)16)7-3-4-10(17)9(14)5-7/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine has a molecular weight of 472.02 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107950429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).