N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine

C14H13Br3FNS — CID 63502701

IUPACN-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C14H13Br3FNS/c1-2-5-19-13(9-7-12(16)20-14(9)17)8-3-4-10(15)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyHLULYFCEHMIYBG-UHFFFAOYSA-N
MW486.04 g/mol
LogP6.26
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine

N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 63502701) has the molecular formula C14H13Br3FNS and a molecular weight of 486.04 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
PubChem CID63502701
Molecular FormulaC14H13Br3FNS
Molecular Weight486.04 g/mol
Exact Mass482.83
IUPAC NameN-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C14H13Br3FNS/c1-2-5-19-13(9-7-12(16)20-14(9)17)8-3-4-10(15)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyHLULYFCEHMIYBG-UHFFFAOYSA-N
XLogP6.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 56.26
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-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43497910
N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 115851486
N-[(2,5-dibromothiophen-3-yl)-(2,3-dihydro-1H-inden-5-yl)methyl]propan-1-amine
CID 43497873
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(2,5-dibromothiophen-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43497839
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(2,5-dibromothiophen-3-yl)-(furan-2-yl)methyl]propan-1-amine
CID 43497829

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine (CID 63502701) is N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)c(F)c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is HLULYFCEHMIYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3FNS/c1-2-5-19-13(9-7-12(16)20-14(9)17)8-3-4-10(15)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 486.04 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 63502701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).