3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline

C12H8Br2F3NS — CID 65491000

IUPAC3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H8Br2F3NS/c13-9-2-8(12(15,16)17)3-10(4-9)18-5-7-1-11(14)19-6-7/h1-4,6,18H,5H2
InChIKeyHDSSLRREILKSCR-UHFFFAOYSA-N
MW415.07 g/mol
LogP5.90
Rot. Bonds3

About 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline

3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 65491000) has the molecular formula C12H8Br2F3NS and a molecular weight of 415.07 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID65491000
Molecular FormulaC12H8Br2F3NS
Molecular Weight415.07 g/mol
Exact Mass412.87
IUPAC Name3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H8Br2F3NS/c13-9-2-8(12(15,16)17)3-10(4-9)18-5-7-1-11(14)19-6-7/h1-4,6,18H,5H2
InChIKeyHDSSLRREILKSCR-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.07
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline (CID 65491000) is 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)cc(NCc2csc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is HDSSLRREILKSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2F3NS/c13-9-2-8(12(15,16)17)3-10(4-9)18-5-7-1-11(14)19-6-7/h1-4,6,18H,5H2.
What are the key properties of 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 415.07 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-bromothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65491000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).