N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine

C15H16Br2FNS — CID 115840822

IUPACN-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)c1ccc(F)cc1Br
InChIInChI=1S/C15H16Br2FNS/c1-2-7-19-14(9-11-4-6-15(17)20-11)12-5-3-10(18)8-13(12)16/h3-6,8,14,19H,2,7,9H2,1H3
InChIKeyVBJLOTQHCIWKAY-UHFFFAOYSA-N
MW421.17 g/mol
LogP5.70
Rot. Bonds6

About N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine

N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 115840822) has the molecular formula C15H16Br2FNS and a molecular weight of 421.17 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
PubChem CID115840822
Molecular FormulaC15H16Br2FNS
Molecular Weight421.17 g/mol
Exact Mass418.94
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)s1)c1ccc(F)cc1Br
InChIInChI=1S/C15H16Br2FNS/c1-2-7-19-14(9-11-4-6-15(17)20-11)12-5-3-10(18)8-13(12)16/h3-6,8,14,19H,2,7,9H2,1H3
InChIKeyVBJLOTQHCIWKAY-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

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N-[1-(2-bromo-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
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N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
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1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanamine
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N-[1-(2,5-dibromothiophen-3-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 107967979
1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
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N-[2-(5-bromothiophen-2-yl)-1-(2,3-dimethylphenyl)ethyl]propan-1-amine
CID 115840802
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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine (CID 115840822) is N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Br)s1)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is VBJLOTQHCIWKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2FNS/c1-2-7-19-14(9-11-4-6-15(17)20-11)12-5-3-10(18)8-13(12)16/h3-6,8,14,19H,2,7,9H2,1H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)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-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115840822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).