N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine

C13H11Br2ClFNS — CID 114559092

IUPACN-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1c(F)cccc1Br
InChIInChI=1S/C13H11Br2ClFNS/c1-2-18-12(10-6-8(16)13(15)19-10)11-7(14)4-3-5-9(11)17/h3-6,12,18H,2H2,1H3
InChIKeyNXHKZBKLLCYBBM-UHFFFAOYSA-N
MW427.56 g/mol
LogP5.76
Rot. Bonds4

About N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine

N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine (PubChem CID 114559092) has the molecular formula C13H11Br2ClFNS and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
PubChem CID114559092
Molecular FormulaC13H11Br2ClFNS
Molecular Weight427.56 g/mol
Exact Mass424.87
IUPAC NameN-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1c(F)cccc1Br
InChIInChI=1S/C13H11Br2ClFNS/c1-2-18-12(10-6-8(16)13(15)19-10)11-7(14)4-3-5-9(11)17/h3-6,12,18H,2H2,1H3
InChIKeyNXHKZBKLLCYBBM-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
2-bromo-5-[bromo-(2-bromo-6-fluorophenyl)methyl]-3-chlorothiophene
CID 114560717
N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 114559088
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
CID 107982085
1-(2-bromo-6-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 114559095
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 80531238
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[(2-bromo-6-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 114887292
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 80531167
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine (CID 114559092) is N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine is CCNC(c1cc(Cl)c(Br)s1)c1c(F)cccc1Br.
What is the InChIKey of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine?
The InChIKey is NXHKZBKLLCYBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClFNS/c1-2-18-12(10-6-8(16)13(15)19-10)11-7(14)4-3-5-9(11)17/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine?
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine has a molecular weight of 427.56 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 114559092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).