N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine

C13H11Br2F2NS — CID 106944924

IUPACN-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H11Br2F2NS/c1-2-18-12(13-8(15)5-6-19-13)10-9(16)4-3-7(14)11(10)17/h3-6,12,18H,2H2,1H3
InChIKeyUTLJHVLMJHDHPG-UHFFFAOYSA-N
MW411.11 g/mol
LogP5.25
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine (PubChem CID 106944924) has the molecular formula C13H11Br2F2NS and a molecular weight of 411.11 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
PubChem CID106944924
Molecular FormulaC13H11Br2F2NS
Molecular Weight411.11 g/mol
Exact Mass408.89
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H11Br2F2NS/c1-2-18-12(13-8(15)5-6-19-13)10-9(16)4-3-7(14)11(10)17/h3-6,12,18H,2H2,1H3
InChIKeyUTLJHVLMJHDHPG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 79746478
N-[(3-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 80535170
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine
CID 80535832
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
N-[(2-bromo-6-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 114559088
N-[(3-bromo-2,6-difluorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 106942276

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine (CID 106944924) is N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine is CCNC(c1sccc1Br)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine?
The InChIKey is UTLJHVLMJHDHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2F2NS/c1-2-18-12(13-8(15)5-6-19-13)10-9(16)4-3-7(14)11(10)17/h3-6,12,18H,2H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)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-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 106944924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).