1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine

C13H20BrF2NOS — CID 103207729

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
SMILESCCCNC(CCOCC(F)F)c1cc(C)c(Br)s1
InChIInChI=1S/C13H20BrF2NOS/c1-3-5-17-10(4-6-18-8-12(15)16)11-7-9(2)13(14)19-11/h7,10,12,17H,3-6,8H2,1-2H3
InChIKeyIZDBAVNUAOMHGP-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.53
Rot. Bonds9

About 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine

1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine (PubChem CID 103207729) has the molecular formula C13H20BrF2NOS and a molecular weight of 356.28 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
PubChem CID103207729
Molecular FormulaC13H20BrF2NOS
Molecular Weight356.28 g/mol
Exact Mass355.04
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
SMILESCCCNC(CCOCC(F)F)c1cc(C)c(Br)s1
InChIInChI=1S/C13H20BrF2NOS/c1-3-5-17-10(4-6-18-8-12(15)16)11-7-9(2)13(14)19-11/h7,10,12,17H,3-6,8H2,1-2H3
InChIKeyIZDBAVNUAOMHGP-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.53
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-chloro-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103207998
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
1-(5-bromo-4-methylthiophen-2-yl)-3-methyl-N-propylpentan-1-amine
CID 114874529
1-(5-bromo-4-methylthiophen-2-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860725
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105050942
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103556428
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 115809466
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
N-[1-(4,5-dibromothiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 105007809
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 79992190
3-[3-(2,2-difluoroethoxy)-1-(propylamino)propyl]-5-methylpyridin-2-amine
CID 103150032

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine (CID 103207729) is 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine is CCCNC(CCOCC(F)F)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
The InChIKey is IZDBAVNUAOMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF2NOS/c1-3-5-17-10(4-6-18-8-12(15)16)11-7-9(2)13(14)19-11/h7,10,12,17H,3-6,8H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine?
1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine has a molecular weight of 356.28 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine is sourced from PubChem (CID 103207729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).