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

C13H11Br3ClNS — CID 81290003

IUPACN-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br3ClNS/c1-2-18-12(8-6-11(15)19-13(8)16)7-3-4-9(14)10(17)5-7/h3-6,12,18H,2H2,1H3
InChIKeyUFWOXOCWAMPILK-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.39
Rot. Bonds4

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

N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (PubChem CID 81290003) has the molecular formula C13H11Br3ClNS and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
PubChem CID81290003
Molecular FormulaC13H11Br3ClNS
Molecular Weight488.47 g/mol
Exact Mass484.79
IUPAC NameN-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)c(Cl)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br3ClNS/c1-2-18-12(8-6-11(15)19-13(8)16)7-3-4-9(14)10(17)5-7/h3-6,12,18H,2H2,1H3
InChIKeyUFWOXOCWAMPILK-UHFFFAOYSA-N
XLogP6.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(4-bromo-3-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 115851170
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 114021205
N-[(4-bromo-3-chlorophenyl)-(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 105022476
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
CID 107969254
N-[(4-bromo-3-chlorophenyl)-(4-bromo-2,5-difluorophenyl)methyl]ethanamine
CID 81291036
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 63502701
N-[(2,5-dibromothiophen-3-yl)-quinolin-7-ylmethyl]ethanamine
CID 107968835

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (CID 81290003) is N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(Br)c(Cl)c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The InChIKey is UFWOXOCWAMPILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3ClNS/c1-2-18-12(8-6-11(15)19-13(8)16)7-3-4-9(14)10(17)5-7/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine has a molecular weight of 488.47 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 81290003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).