N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine

C13H10Br3F2NS — CID 106945020

IUPACN-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H10Br3F2NS/c1-2-19-12(9-5-7(15)13(16)20-9)10-8(17)4-3-6(14)11(10)18/h3-5,12,19H,2H2,1H3
InChIKeyAQFIFLLENJWCRJ-UHFFFAOYSA-N
MW490.01 g/mol
LogP6.01
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (PubChem CID 106945020) has the molecular formula C13H10Br3F2NS and a molecular weight of 490.01 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
PubChem CID106945020
Molecular FormulaC13H10Br3F2NS
Molecular Weight490.01 g/mol
Exact Mass486.81
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H10Br3F2NS/c1-2-19-12(9-5-7(15)13(16)20-9)10-8(17)4-3-6(14)11(10)18/h3-5,12,19H,2H2,1H3
InChIKeyAQFIFLLENJWCRJ-UHFFFAOYSA-N
XLogP6.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 56.01
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-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (CID 106945020) is N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is CCNC(c1cc(Br)c(Br)s1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The InChIKey is AQFIFLLENJWCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3F2NS/c1-2-19-12(9-5-7(15)13(16)20-9)10-8(17)4-3-6(14)11(10)18/h3-5,12,19H,2H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine has a molecular weight of 490.01 g/mol, XLogP of 6.01, 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)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 106945020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).