1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine

C12H17BrF3NOS — CID 82788546

IUPAC1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
SMILESCCC(N)C(OCCCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C12H17BrF3NOS/c1-2-8(17)11(9-4-5-10(13)19-9)18-7-3-6-12(14,15)16/h4-5,8,11H,2-3,6-7,17H2,1H3
InChIKeyPBMOTKSNNKGAHL-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.65
Rot. Bonds7

About 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine

1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine (PubChem CID 82788546) has the molecular formula C12H17BrF3NOS and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
PubChem CID82788546
Molecular FormulaC12H17BrF3NOS
Molecular Weight360.24 g/mol
Exact Mass359.02
IUPAC Name1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
SMILESCCC(N)C(OCCCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C12H17BrF3NOS/c1-2-8(17)11(9-4-5-10(13)19-9)18-7-3-6-12(14,15)16/h4-5,8,11H,2-3,6-7,17H2,1H3
InChIKeyPBMOTKSNNKGAHL-UHFFFAOYSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine
CID 63461387
1-(5-bromothiophen-2-yl)-1-(1,1,1-trifluoropropan-2-yloxy)butan-2-amine
CID 66276064
1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
CID 82789393
1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine
CID 63461575
1-(1-methylpyrazol-4-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
CID 82789396
N-[1-(5-bromothiophen-2-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 81343374
1-(5-bromothiophen-2-yl)-1-(4-propylphenoxy)butan-2-amine
CID 63461783
1-(4-bromo-2-methylphenoxy)-1-(5-bromothiophen-2-yl)butan-2-amine
CID 63461975
1-(5-bromothiophen-2-yl)-1-(4-chloro-3-methylphenoxy)butan-2-amine
CID 63460438
(1S)-1-(5-bromothiophen-2-yl)-2-methylbutan-1-amine;hydrochloride
CID 171222535
1-amino-1-(5-bromothiophen-2-yl)-2-methylpropan-2-ol
CID 83693253
1-(5-bromothiophen-2-yl)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbutane-1,2-diamine
CID 63694426

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine (CID 82788546) is 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine is CCC(N)C(OCCCC(F)(F)F)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The InChIKey is PBMOTKSNNKGAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3NOS/c1-2-8(17)11(9-4-5-10(13)19-9)18-7-3-6-12(14,15)16/h4-5,8,11H,2-3,6-7,17H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine has a molecular weight of 360.24 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine is sourced from PubChem (CID 82788546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).