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

C15H16Br2FNS — CID 43497902

IUPACN-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H16Br2FNS/c1-2-7-19-13(12-9-14(16)20-15(12)17)8-10-3-5-11(18)6-4-10/h3-6,9,13,19H,2,7-8H2,1H3
InChIKeyBUWYIRRODJRUGJ-UHFFFAOYSA-N
MW421.17 g/mol
LogP5.70
Rot. Bonds6

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

N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine (PubChem CID 43497902) has the molecular formula C15H16Br2FNS and a molecular weight of 421.17 g/mol. Its IUPAC name is N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
PubChem CID43497902
Molecular FormulaC15H16Br2FNS
Molecular Weight421.17 g/mol
Exact Mass418.94
IUPAC NameN-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C15H16Br2FNS/c1-2-7-19-13(12-9-14(16)20-15(12)17)8-10-3-5-11(18)6-4-10/h3-6,9,13,19H,2,7-8H2,1H3
InChIKeyBUWYIRRODJRUGJ-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.17
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 107969351
N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497935
N-[1-(2,5-dibromothiophen-3-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 107967979
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107969331
N-[2-(2-bromo-3-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107968822
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
N-[1-(4-bromo-2-chlorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 63528786
N-[1-(3-bromo-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 106645345
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406
N-[1-(2,5-dibromothiophen-3-yl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 114021154
N-[1-(3-bromophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818147
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115840822

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine (CID 43497902) is N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1)c1cc(Br)sc1Br.
What is the InChIKey of N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is BUWYIRRODJRUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2FNS/c1-2-7-19-13(12-9-14(16)20-15(12)17)8-10-3-5-11(18)6-4-10/h3-6,9,13,19H,2,7-8H2,1H3.
What are the key properties of N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 421.17 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 43497902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).