N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine

C13H11Br2F2NS — CID 43493219

IUPACN-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2F2NS/c1-2-18-12(10-6-11(14)19-13(10)15)7-3-8(16)5-9(17)4-7/h3-6,12,18H,2H2,1H3
InChIKeyTVWNQNCZKZYHJP-UHFFFAOYSA-N
MW411.11 g/mol
LogP5.25
Rot. Bonds4

About N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine

N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine (PubChem CID 43493219) has the molecular formula C13H11Br2F2NS and a molecular weight of 411.11 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine
PubChem CID43493219
Molecular FormulaC13H11Br2F2NS
Molecular Weight411.11 g/mol
Exact Mass408.89
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)cc(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2F2NS/c1-2-18-12(10-6-11(14)19-13(10)15)7-3-8(16)5-9(17)4-7/h3-6,12,18H,2H2,1H3
InChIKeyTVWNQNCZKZYHJP-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.11
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine (CID 43493219) is N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine is CCNC(c1cc(F)cc(F)c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine?
The InChIKey is TVWNQNCZKZYHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2F2NS/c1-2-18-12(10-6-11(14)19-13(10)15)7-3-8(16)5-9(17)4-7/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine?
N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine has a molecular weight of 411.11 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(3,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 43493219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).