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

C13H10Br3F2NS — CID 80533892

IUPACN-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H10Br3F2NS/c1-2-19-12(10-5-7(15)13(16)20-10)11-8(17)3-6(14)4-9(11)18/h3-5,12,19H,2H2,1H3
InChIKeyKHMQSIGBMJJIAD-UHFFFAOYSA-N
MW490.01 g/mol
LogP6.01
Rot. Bonds4

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

N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (PubChem CID 80533892) has the molecular formula C13H10Br3F2NS and a molecular weight of 490.01 g/mol. Its IUPAC name is N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
PubChem CID80533892
Molecular FormulaC13H10Br3F2NS
Molecular Weight490.01 g/mol
Exact Mass486.81
IUPAC NameN-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H10Br3F2NS/c1-2-19-12(10-5-7(15)13(16)20-10)11-8(17)3-6(14)4-9(11)18/h3-5,12,19H,2H2,1H3
InChIKeyKHMQSIGBMJJIAD-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

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
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)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80533918
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 80533963
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4,5-dibromothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81284616
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine (CID 80533892) is N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is CCNC(c1cc(Br)c(Br)s1)c1c(F)cc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The InChIKey is KHMQSIGBMJJIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3F2NS/c1-2-19-12(10-5-7(15)13(16)20-10)11-8(17)3-6(14)4-9(11)18/h3-5,12,19H,2H2,1H3.
What are the key properties of N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
N-[(4-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-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 80533892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).