N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine

C13H12Br2FNS — CID 82810486

IUPACN-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cscc1Br
InChIInChI=1S/C13H12Br2FNS/c1-2-17-13(9-6-18-7-11(9)15)8-3-4-12(16)10(14)5-8/h3-7,13,17H,2H2,1H3
InChIKeyZLIHSQPDGGPMOK-UHFFFAOYSA-N
MW393.12 g/mol
LogP5.11
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine (PubChem CID 82810486) has the molecular formula C13H12Br2FNS and a molecular weight of 393.12 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
PubChem CID82810486
Molecular FormulaC13H12Br2FNS
Molecular Weight393.12 g/mol
Exact Mass390.90
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1cscc1Br
InChIInChI=1S/C13H12Br2FNS/c1-2-17-13(9-6-18-7-11(9)15)8-3-4-12(16)10(14)5-8/h3-7,13,17H,2H2,1H3
InChIKeyZLIHSQPDGGPMOK-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.12
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(3-bromo-4-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 107950736
N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 81491587
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(4-bromothiophen-3-yl)-(3-methoxy-4-methylphenyl)methyl]ethanamine
CID 105010666
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 79746769
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
CID 82809323
N-[(3-bromo-4-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 79747190
N-[(4-bromo-2-chlorophenyl)-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79747518
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine (CID 82810486) is N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1cscc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine?
The InChIKey is ZLIHSQPDGGPMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2FNS/c1-2-17-13(9-6-18-7-11(9)15)8-3-4-12(16)10(14)5-8/h3-7,13,17H,2H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine has a molecular weight of 393.12 g/mol, XLogP of 5.11, 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)-(4-bromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 82810486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).