N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine

C13H11Br2F2NS — CID 43493210

IUPACN-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2F2NS/c1-2-18-12(8-6-11(14)19-13(8)15)7-3-4-9(16)10(17)5-7/h3-6,12,18H,2H2,1H3
InChIKeyYMUYDKVQKDEQOW-UHFFFAOYSA-N
MW411.11 g/mol
LogP5.25
Rot. Bonds4

About N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine

N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine (PubChem CID 43493210) has the molecular formula C13H11Br2F2NS and a molecular weight of 411.11 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
PubChem CID43493210
Molecular FormulaC13H11Br2F2NS
Molecular Weight411.11 g/mol
Exact Mass408.89
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2F2NS/c1-2-18-12(8-6-11(14)19-13(8)15)7-3-4-9(16)10(17)5-7/h3-6,12,18H,2H2,1H3
InChIKeyYMUYDKVQKDEQOW-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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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 63502701
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
N-[(4-bromo-2-fluorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491332
N-[(2-bromophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43491377
N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
CID 107969254
N-[(2-bromofuran-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 106851633
N-[(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62964289
N-[(4-bromo-2-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43805282

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine (CID 43493210) is N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine?
The InChIKey is YMUYDKVQKDEQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2F2NS/c1-2-18-12(8-6-11(14)19-13(8)15)7-3-4-9(16)10(17)5-7/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine?
N-[(2,5-dibromothiophen-3-yl)-(3,4-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)-(3,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 43493210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).