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

C13H11BrCl2FNS — CID 43493060

IUPACN-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11BrCl2FNS/c1-2-18-12(9-6-11(15)19-13(9)16)8-4-3-7(14)5-10(8)17/h3-6,12,18H,2H2,1H3
InChIKeyOPXIKPPTAUFJKM-UHFFFAOYSA-N
MW383.11 g/mol
LogP5.66
Rot. Bonds4

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

N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (PubChem CID 43493060) has the molecular formula C13H11BrCl2FNS and a molecular weight of 383.11 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
PubChem CID43493060
Molecular FormulaC13H11BrCl2FNS
Molecular Weight383.11 g/mol
Exact Mass380.92
IUPAC NameN-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1F)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11BrCl2FNS/c1-2-18-12(9-6-11(15)19-13(9)16)8-4-3-7(14)5-10(8)17/h3-6,12,18H,2H2,1H3
InChIKeyOPXIKPPTAUFJKM-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.11
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine (CID 43493060) is N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1F)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
The InChIKey is OPXIKPPTAUFJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2FNS/c1-2-18-12(9-6-11(15)19-13(9)16)8-4-3-7(14)5-10(8)17/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine?
N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine has a molecular weight of 383.11 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 43493060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).