3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline

C12H8BrClF3NS — CID 65489219

IUPAC3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H8BrClF3NS/c13-8-3-7(12(15,16)17)4-9(5-8)18-6-10-1-2-11(14)19-10/h1-5,18H,6H2
InChIKeyHXARUTQVSQBNRZ-UHFFFAOYSA-N
MW370.62 g/mol
LogP5.79
Rot. Bonds3

About 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline

3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 65489219) has the molecular formula C12H8BrClF3NS and a molecular weight of 370.62 g/mol. Its IUPAC name is 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID65489219
Molecular FormulaC12H8BrClF3NS
Molecular Weight370.62 g/mol
Exact Mass368.92
IUPAC Name3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)cc(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C12H8BrClF3NS/c13-8-3-7(12(15,16)17)4-9(5-8)18-6-10-1-2-11(14)19-10/h1-5,18H,6H2
InChIKeyHXARUTQVSQBNRZ-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.79
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-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 65489219) is 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)cc(NCc2ccc(Cl)s2)c1.
What is the InChIKey of 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is HXARUTQVSQBNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3NS/c13-8-3-7(12(15,16)17)4-9(5-8)18-6-10-1-2-11(14)19-10/h1-5,18H,6H2.
What are the key properties of 3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline?
3-bromo-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 370.62 g/mol, XLogP of 5.79, 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-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65489219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).