1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H16BrClF3NOS — CID 103208018

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCCNC(CCOCC(F)(F)F)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H16BrClF3NOS/c1-2-4-18-9(3-5-19-7-12(15,16)17)10-6-8(13)11(14)20-10/h6,9,18H,2-5,7H2,1H3
InChIKeyPSENAAHANGHCCD-UHFFFAOYSA-N
MW394.68 g/mol
LogP5.17
Rot. Bonds8

About 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103208018) has the molecular formula C12H16BrClF3NOS and a molecular weight of 394.68 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103208018
Molecular FormulaC12H16BrClF3NOS
Molecular Weight394.68 g/mol
Exact Mass392.98
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCCCNC(CCOCC(F)(F)F)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H16BrClF3NOS/c1-2-4-18-9(3-5-19-7-12(15,16)17)10-6-8(13)11(14)20-10/h6,9,18H,2-5,7H2,1H3
InChIKeyPSENAAHANGHCCD-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 55.17
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

3-bromo-5-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-2-chlorothiophene
CID 103211471
1-(4-bromo-5-methylthiophen-2-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103208006
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
1-(5-chloro-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103207998
1-(4,5-dibromothiophen-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023820
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
CID 103163421
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 102828787
1-(4-bromo-5-chlorothiophen-2-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 102828379
1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148778
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 102828833
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3-bromophenyl)ethyl]propan-1-amine
CID 102828771
1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103207729

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103208018) is 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CCCNC(CCOCC(F)(F)F)c1cc(Br)c(Cl)s1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is PSENAAHANGHCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClF3NOS/c1-2-4-18-9(3-5-19-7-12(15,16)17)10-6-8(13)11(14)20-10/h6,9,18H,2-5,7H2,1H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 394.68 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103208018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).