N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine

C15H15Br2F2NS — CID 107969351

IUPACN-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2F2NS/c1-2-3-20-13(12-8-14(16)21-15(12)17)6-9-4-10(18)7-11(19)5-9/h4-5,7-8,13,20H,2-3,6H2,1H3
InChIKeyDFIZKEYNBKYFLK-UHFFFAOYSA-N
MW439.16 g/mol
LogP5.83
Rot. Bonds6

About N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine

N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine (PubChem CID 107969351) has the molecular formula C15H15Br2F2NS and a molecular weight of 439.16 g/mol. Its IUPAC name is N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
PubChem CID107969351
Molecular FormulaC15H15Br2F2NS
Molecular Weight439.16 g/mol
Exact Mass436.93
IUPAC NameN-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)cc(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2F2NS/c1-2-3-20-13(12-8-14(16)21-15(12)17)6-9-4-10(18)7-11(19)5-9/h4-5,7-8,13,20H,2-3,6H2,1H3
InChIKeyDFIZKEYNBKYFLK-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.16
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,5-dibromothiophen-3-yl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 43497902
N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497935
N-[1-(2,5-dibromothiophen-3-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 107967979
N-[1-(2-bromophenyl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 105406037
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107969331
N-[2-(2-bromo-3-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 107968822
N-[1-(5-bromofuran-2-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 105412533
1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-ethylethanamine
CID 107967940
1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethanamine
CID 107969352
N-[1-(2,5-dibromothiophen-3-yl)-2-(1H-imidazol-2-yl)ethyl]propan-1-amine
CID 114021154
N-[1-(2,5-dibromothiophen-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 107968525
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine (CID 107969351) is N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)cc(F)c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is DFIZKEYNBKYFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2F2NS/c1-2-3-20-13(12-8-14(16)21-15(12)17)6-9-4-10(18)7-11(19)5-9/h4-5,7-8,13,20H,2-3,6H2,1H3.
What are the key properties of N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine?
N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine has a molecular weight of 439.16 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dibromothiophen-3-yl)-2-(3,5-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107969351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).