N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine

C10H13BrF3NS — CID 81343374

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C10H13BrF3NS/c1-7(8-3-4-9(11)16-8)15-6-2-5-10(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyIFRNHXRHBLVWNV-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.50
Rot. Bonds5

About N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 81343374) has the molecular formula C10H13BrF3NS and a molecular weight of 316.19 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID81343374
Molecular FormulaC10H13BrF3NS
Molecular Weight316.19 g/mol
Exact Mass314.99
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C10H13BrF3NS/c1-7(8-3-4-9(11)16-8)15-6-2-5-10(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyIFRNHXRHBLVWNV-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-ethylthiophen-2-yl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 113327120
N-[1-(5-bromothiophen-2-yl)ethyl]octan-1-amine
CID 115566766
N-[1-(5-bromothiophen-2-yl)ethyl]-3-cyclopentylpropan-1-amine
CID 106008220
N-[1-(5-bromothiophen-2-yl)ethyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 104579922
(2R)-4-[[(1R)-1-(5-bromothiophen-2-yl)ethyl]amino]butan-2-ol
CID 96784283
(1R)-1-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)ethanamine
CID 93424951
(2S)-4-[[(1R)-1-(5-bromothiophen-2-yl)ethyl]amino]butan-2-ol
CID 96784282
5,5,5-trifluoro-N-(1-thiophen-2-ylethyl)pentan-1-amine
CID 115516778
3-[1-(5-bromothiophen-2-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 115712100
3-[1-(5-bromothiophen-2-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115359127
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
(1R)-1-(5-bromothiophen-2-yl)-N-[2-[(R)-tert-butylsulfinyl]ethyl]ethanamine
CID 97322543

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 81343374) is N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine is CC(NCCCC(F)(F)F)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is IFRNHXRHBLVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3NS/c1-7(8-3-4-9(11)16-8)15-6-2-5-10(12,13)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 316.19 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 81343374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).