N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine

C14H14Br2FNS — CID 79991219

IUPACN-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1ccc(F)cc1Br
InChIInChI=1S/C14H14Br2FNS/c1-3-18-13(12-6-8(2)14(16)19-12)10-5-4-9(17)7-11(10)15/h4-7,13,18H,3H2,1-2H3
InChIKeyVWPSKESBOIYJLX-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.42
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine

N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 79991219) has the molecular formula C14H14Br2FNS and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
PubChem CID79991219
Molecular FormulaC14H14Br2FNS
Molecular Weight407.15 g/mol
Exact Mass404.92
IUPAC NameN-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Br)s1)c1ccc(F)cc1Br
InChIInChI=1S/C14H14Br2FNS/c1-3-18-13(12-6-8(2)14(16)19-12)10-5-4-9(17)7-11(10)15/h4-7,13,18H,3H2,1-2H3
InChIKeyVWPSKESBOIYJLX-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.15
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79981661
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 79992193
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 80531167
2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
CID 79991791
(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanamine
CID 79991953
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986
N-[(2-bromo-4-fluorophenyl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79726735
N-[(5-bromofuran-2-yl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79992090
N-[(2-bromo-4-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 43488718
N-[(2-bromo-4-methylphenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851889
N-[(5-bromo-4-methylthiophen-2-yl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 79991980
N-[(2-bromo-4-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107560861

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine (CID 79991219) is N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(Br)s1)c1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is VWPSKESBOIYJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2FNS/c1-3-18-13(12-6-8(2)14(16)19-12)10-5-4-9(17)7-11(10)15/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine?
N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 407.15 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 79991219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).